1-[4-[(2-acetyl-4-pyridinyl)oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]propan-2-one;1-[(3S)-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]urea

C45H45ClF6N8O5 — CID 157378631

IUPAC1-[4-[(2-acetyl-4-pyridinyl)oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]propan-2-one;1-[(3S)-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]urea
SMILESCC(=O)c1cc(Oc2ccc(CC(=O)Cc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1.CNc1nccc(N2CC[C@H](NC(=O)Nc3ccc(CN4CCOCC4)c(C(F)(F)F)c3)C2)n1
InChIInChI=1S/C23H17ClF3NO3.C22H28F3N7O2/c1-14(29)22-13-19(8-9-28-22)31-18-5-2-15(3-6-18)10-17(30)11-16-4-7-21(24)20(12-16)23(25,26)27;1-26-20-27-6-4-19(30-20)32-7-5-17(14-32)29-21(33)28-16-3-2-15(18(12-16)22(23,24)25)13-31-8-10-34-11-9-31/h2-9,12-13H,10-11H2,1H3;2-4,6,12,17H,5,7-11,13-14H2,1H3,(H,26,27,30)(H2,28,29,33)/t;17-/m.0/s1
InChIKeyBKPNNQOBFWBMHQ-NNKFRZKZSA-N
MW927.35 g/mol
LogP8.87
Rot. Bonds13

About 1-[4-[(2-acetyl-4-pyridinyl)oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]propan-2-one;1-[(3S)-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]urea

1-[4-[(2-acetyl-4-pyridinyl)oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]propan-2-one;1-[(3S)-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]urea (PubChem CID 157378631) has the molecular formula C45H45ClF6N8O5 and a molecular weight of 927.35 g/mol. Its IUPAC name is 1-[4-[(2-acetyl-4-pyridinyl)oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]propan-2-one;1-[(3S)-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[(2-acetyl-4-pyridinyl)oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]propan-2-one;1-[(3S)-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]urea
PubChem CID157378631
Molecular FormulaC45H45ClF6N8O5
Molecular Weight927.35 g/mol
Exact Mass926.31
IUPAC Name1-[4-[(2-acetyl-4-pyridinyl)oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]propan-2-one;1-[(3S)-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]urea
SMILESCC(=O)c1cc(Oc2ccc(CC(=O)Cc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1.CNc1nccc(N2CC[C@H](NC(=O)Nc3ccc(CN4CCOCC4)c(C(F)(F)F)c3)C2)n1
InChIInChI=1S/C23H17ClF3NO3.C22H28F3N7O2/c1-14(29)22-13-19(8-9-28-22)31-18-5-2-15(3-6-18)10-17(30)11-16-4-7-21(24)20(12-16)23(25,26)27;1-26-20-27-6-4-19(30-20)32-7-5-17(14-32)29-21(33)28-16-3-2-15(18(12-16)22(23,24)25)13-31-8-10-34-11-9-31/h2-9,12-13H,10-11H2,1H3;2-4,6,12,17H,5,7-11,13-14H2,1H3,(H,26,27,30)(H2,28,29,33)/t;17-/m.0/s1
InChIKeyBKPNNQOBFWBMHQ-NNKFRZKZSA-N
XLogP8.87
TPSA150.91 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500927.35
LogP ≤ 58.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 1-[4-[(2-acetyl-4-pyridinyl)oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]propan-2-one;1-[(3S)-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]urea with MolForge

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Related Compounds

US20230348426, Example 420
CID 169318948
methyl (2S)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-3-[[2-oxo-2-[4-(2-pyridin-2-ylethoxy)anilino]acetyl]amino]propanoate
CID 117786463
methyl (2S)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-4-[[2-oxo-2-[4-(2-pyridin-2-ylethoxy)anilino]acetyl]amino]butanoate
CID 117786531
3-(2-aminoquinazolin-6-yl)-4-chloro-N-[2-piperidin-4-yloxy-5-(trifluoromethyl)phenyl]benzamide
CID 139541514
2-chloro-4-[[3-[2-[4-chloro-3-[[2-[[5-(2-pyrrolidin-1-ylethoxy)cyclohexa-2,4-dien-1-yl]amino]pyrimidin-5-yl]carbamoyl]anilino]pyridin-4-yl]-5-(trifluoromethyl)benzoyl]amino]-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]benzamide
CID 143609659
5-[[6-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 146556136
2-chloro-5-[5-methanimidoyl-6-(methylamino)-2-pyridin-3-ylpyrimidin-4-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 146581398
2-chloro-5-[5-methanimidoyl-6-(methylamino)-2-pyridin-4-ylpyrimidin-4-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 146581451
1-chloro-4-propan-2-ylbenzene;1-(1,1-difluoroethoxy)-4-propan-2-ylbenzene;1-(2,2-difluoroethyl)-4-(4-propan-2-ylphenyl)piperidine;ethyl 3-propan-2-ylbenzoate;4-methoxy-2-methyl-1-propan-2-ylbenzene;1-[4-(2-methoxy-4-propan-2-ylphenyl)piperazin-1-yl]propan-1-one;1-(2-methoxypropan-2-yl)-4-propan-2-ylbenzene;4-(4-methoxy-5-propan-2-yl-2-pyridinyl)morpholine;2-methyl-4-(4-propan-2-ylphenyl)-1-propylpiperazine;6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;(3-propan-2-ylphenyl)-pyrrolidin-1-ylmethanone;2-(5-propan-2-yl-2-pyridinyl)propan-2-ol
CID 158664106
4-[[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)methyl-methylamino]methyl]-N-(2-methylfuran-3-yl)piperidine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione;2,2,2-trifluoroacetaldehyde
CID 158828207
N-[4-chloro-3-[2-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]acetyl]phenyl]-2,2,2-trifluoroacetamide;2,2,2-trifluoro-N-[4-methyl-3-[2-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]acetyl]phenyl]acetamide
CID 160101442
2-chloro-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[(2,2,2-trifluoroacetyl)amino]benzamide;2-methyl-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[(2,2,2-trifluoroacetyl)amino]benzamide
CID 161299080

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-acetyl-4-pyridinyl)oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]propan-2-one;1-[(3S)-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[(2-acetyl-4-pyridinyl)oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]propan-2-one;1-[(3S)-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]urea (CID 157378631) is 1-[4-[(2-acetyl-4-pyridinyl)oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]propan-2-one;1-[(3S)-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[(2-acetyl-4-pyridinyl)oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]propan-2-one;1-[(3S)-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[(2-acetyl-4-pyridinyl)oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]propan-2-one;1-[(3S)-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]urea is CC(=O)c1cc(Oc2ccc(CC(=O)Cc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1.CNc1nccc(N2CC[C@H](NC(=O)Nc3ccc(CN4CCOCC4)c(C(F)(F)F)c3)C2)n1.
What is the InChIKey of 1-[4-[(2-acetyl-4-pyridinyl)oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]propan-2-one;1-[(3S)-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]urea?
The InChIKey is BKPNNQOBFWBMHQ-NNKFRZKZSA-N. The full InChI is InChI=1S/C23H17ClF3NO3.C22H28F3N7O2/c1-14(29)22-13-19(8-9-28-22)31-18-5-2-15(3-6-18)10-17(30)11-16-4-7-21(24)20(12-16)23(25,26)27;1-26-20-27-6-4-19(30-20)32-7-5-17(14-32)29-21(33)28-16-3-2-15(18(12-16)22(23,24)25)13-31-8-10-34-11-9-31/h2-9,12-13H,10-11H2,1H3;2-4,6,12,17H,5,7-11,13-14H2,1H3,(H,26,27,30)(H2,28,29,33)/t;17-/m.0/s1.
What are the key properties of 1-[4-[(2-acetyl-4-pyridinyl)oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]propan-2-one;1-[(3S)-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]urea?
1-[4-[(2-acetyl-4-pyridinyl)oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]propan-2-one;1-[(3S)-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]urea has a molecular weight of 927.35 g/mol, XLogP of 8.87, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-acetyl-4-pyridinyl)oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]propan-2-one;1-[(3S)-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 157378631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).