[(3R,4R)-3-(4-fluorophenyl)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone

C27H31F4N5O2 — CID 46897740

IUPAC[(3R,4R)-3-(4-fluorophenyl)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone
SMILESCC1(C(=O)N2CCC(C(=O)N3C[C@@H](CNc4ncc(C(F)(F)F)cn4)[C@H](c4ccc(F)cc4)C3)CC2)CC1
InChIInChI=1S/C27H31F4N5O2/c1-26(8-9-26)24(38)35-10-6-18(7-11-35)23(37)36-15-19(22(16-36)17-2-4-21(28)5-3-17)12-32-25-33-13-20(14-34-25)27(29,30)31/h2-5,13-14,18-19,22H,6-12,15-16H2,1H3,(H,32,33,34)/t19-,22+/m1/s1
InChIKeyKOWRNYBMWIWZSD-KNQAVFIVSA-N
MW533.57 g/mol
LogP4.33
Rot. Bonds6

About [(3R,4R)-3-(4-fluorophenyl)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone

[(3R,4R)-3-(4-fluorophenyl)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone (PubChem CID 46897740) has the molecular formula C27H31F4N5O2 and a molecular weight of 533.57 g/mol. Its IUPAC name is [(3R,4R)-3-(4-fluorophenyl)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name[(3R,4R)-3-(4-fluorophenyl)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone
PubChem CID46897740
Molecular FormulaC27H31F4N5O2
Molecular Weight533.57 g/mol
Exact Mass533.24
IUPAC Name[(3R,4R)-3-(4-fluorophenyl)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone
SMILESCC1(C(=O)N2CCC(C(=O)N3C[C@@H](CNc4ncc(C(F)(F)F)cn4)[C@H](c4ccc(F)cc4)C3)CC2)CC1
InChIInChI=1S/C27H31F4N5O2/c1-26(8-9-26)24(38)35-10-6-18(7-11-35)23(37)36-15-19(22(16-36)17-2-4-21(28)5-3-17)12-32-25-33-13-20(14-34-25)27(29,30)31/h2-5,13-14,18-19,22H,6-12,15-16H2,1H3,(H,32,33,34)/t19-,22+/m1/s1
InChIKeyKOWRNYBMWIWZSD-KNQAVFIVSA-N
XLogP4.33
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.57
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3R,4R)-3-(4-fluorophenyl)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone with MolForge

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Related Compounds

[3-(4-fluorophenyl)-4-[[methyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone
CID 67532585
[(3S,4R)-4-(4-fluorophenyl)-1-[1-(3-methyloxetane-3-carbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]methylcarbamic acid
CID 90185312
[(3S,4S)-3-(4-chlorophenyl)-4-[[(5-chloro-2-pyridinyl)-methylamino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone
CID 59448300
[(3R,4S)-3-amino-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone
CID 67233661
2-[4-[3-(3,4-dichlorophenyl)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]pyrrolidine-1-carbonyl]piperidin-1-yl]acetaldehyde
CID 87434399
[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-(6-methylpyridazin-4-yl)methanone
CID 46853843
[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[ethyl-[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]pyrrolidin-1-yl]-[1-[1-(iodomethyl)cyclopropanecarbonyl]piperidin-4-yl]methanone
CID 67531366
[(3S,4R)-3-(cyclopropylamino)-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone
CID 67237807
(4-fluorophenyl) N-[(3S,4R)-4-(4-fluorophenyl)-1-[1-[1-(trifluoromethyl)cyclobutanecarbonyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 53244481
N-[(4S)-4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-4,4,4-trifluoro-N-methylbutanamide
CID 143912989
(3S,4S)-1-(1-acetylpiperidine-4-carbonyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluorophenyl)-N-methylpiperidine-4-carboxamide
CID 57398783
2-[4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide
CID 87241900

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-(4-fluorophenyl)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone?
The IUPAC name of [(3R,4R)-3-(4-fluorophenyl)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone (CID 46897740) is [(3R,4R)-3-(4-fluorophenyl)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone.
What is the SMILES notation for [(3R,4R)-3-(4-fluorophenyl)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone?
The canonical SMILES for [(3R,4R)-3-(4-fluorophenyl)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone is CC1(C(=O)N2CCC(C(=O)N3C[C@@H](CNc4ncc(C(F)(F)F)cn4)[C@H](c4ccc(F)cc4)C3)CC2)CC1.
What is the InChIKey of [(3R,4R)-3-(4-fluorophenyl)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone?
The InChIKey is KOWRNYBMWIWZSD-KNQAVFIVSA-N. The full InChI is InChI=1S/C27H31F4N5O2/c1-26(8-9-26)24(38)35-10-6-18(7-11-35)23(37)36-15-19(22(16-36)17-2-4-21(28)5-3-17)12-32-25-33-13-20(14-34-25)27(29,30)31/h2-5,13-14,18-19,22H,6-12,15-16H2,1H3,(H,32,33,34)/t19-,22+/m1/s1.
What are the key properties of [(3R,4R)-3-(4-fluorophenyl)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone?
[(3R,4R)-3-(4-fluorophenyl)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone has a molecular weight of 533.57 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-(4-fluorophenyl)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone is sourced from PubChem (CID 46897740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).