(1S,2R,3S)-2-fluoro-N-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-methyl-N-[(2R)-1-(oxan-4-ylamino)-1-oxo-2-pyrimidin-5-ylpropan-2-yl]cyclopropane-1-carboxamide

C24H25F5N4O4 — CID 174178037

IUPAC(1S,2R,3S)-2-fluoro-N-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-methyl-N-[(2R)-1-(oxan-4-ylamino)-1-oxo-2-pyrimidin-5-ylpropan-2-yl]cyclopropane-1-carboxamide
SMILESC[C@@H]1[C@@H](F)[C@@H]1C(=O)N(c1ccc(OC(F)(F)F)cc1F)[C@@](C)(C(=O)NC1CCOCC1)c1cncnc1
InChIInChI=1S/C24H25F5N4O4/c1-13-19(20(13)26)21(34)33(18-4-3-16(9-17(18)25)37-24(27,28)29)23(2,14-10-30-12-31-11-14)22(35)32-15-5-7-36-8-6-15/h3-4,9-13,15,19-20H,5-8H2,1-2H3,(H,32,35)/t13-,19+,20+,23+/m0/s1
InChIKeyVSFLTOAWWZRREN-LLJRXWLJSA-N
MW528.48 g/mol
LogP3.66
Rot. Bonds7

About (1S,2R,3S)-2-fluoro-N-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-methyl-N-[(2R)-1-(oxan-4-ylamino)-1-oxo-2-pyrimidin-5-ylpropan-2-yl]cyclopropane-1-carboxamide

(1S,2R,3S)-2-fluoro-N-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-methyl-N-[(2R)-1-(oxan-4-ylamino)-1-oxo-2-pyrimidin-5-ylpropan-2-yl]cyclopropane-1-carboxamide (PubChem CID 174178037) has the molecular formula C24H25F5N4O4 and a molecular weight of 528.48 g/mol. Its IUPAC name is (1S,2R,3S)-2-fluoro-N-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-methyl-N-[(2R)-1-(oxan-4-ylamino)-1-oxo-2-pyrimidin-5-ylpropan-2-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name(1S,2R,3S)-2-fluoro-N-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-methyl-N-[(2R)-1-(oxan-4-ylamino)-1-oxo-2-pyrimidin-5-ylpropan-2-yl]cyclopropane-1-carboxamide
PubChem CID174178037
Molecular FormulaC24H25F5N4O4
Molecular Weight528.48 g/mol
Exact Mass528.18
IUPAC Name(1S,2R,3S)-2-fluoro-N-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-methyl-N-[(2R)-1-(oxan-4-ylamino)-1-oxo-2-pyrimidin-5-ylpropan-2-yl]cyclopropane-1-carboxamide
SMILESC[C@@H]1[C@@H](F)[C@@H]1C(=O)N(c1ccc(OC(F)(F)F)cc1F)[C@@](C)(C(=O)NC1CCOCC1)c1cncnc1
InChIInChI=1S/C24H25F5N4O4/c1-13-19(20(13)26)21(34)33(18-4-3-16(9-17(18)25)37-24(27,28)29)23(2,14-10-30-12-31-11-14)22(35)32-15-5-7-36-8-6-15/h3-4,9-13,15,19-20H,5-8H2,1-2H3,(H,32,35)/t13-,19+,20+,23+/m0/s1
InChIKeyVSFLTOAWWZRREN-LLJRXWLJSA-N
XLogP3.66
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.48
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1S,2R,3S)-2-fluoro-N-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-methyl-N-[(2R)-1-(oxan-4-ylamino)-1-oxo-2-pyrimidin-5-ylpropan-2-yl]cyclopropane-1-carboxamide with MolForge

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Related Compounds

(2R)-2-fluoro-N-[2-fluoro-4-(trifluoromethoxy)phenyl]-N-[(2S)-1-(oxan-4-ylamino)-1-oxo-2-pyrimidin-5-ylpropan-2-yl]cyclopropane-1-carboxamide
CID 174178039
(2S)-2-[4-[chloro(difluoro)methoxy]-N-[(2R)-2-chloro-2-fluoroacetyl]anilino]-N-(oxan-4-yl)-2-pyrimidin-5-ylpropanamide
CID 168511507
(2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethoxy)anilino]-N-[(4S)-2,2-dimethyloxan-4-yl]-2-pyrimidin-5-ylpropanamide
CID 168511499
CID 174072278
CID 174072278
(2S)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethoxy)anilino]-N-[(2R,4S)-5,5-difluoro-2-bicyclo[2.2.1]heptanyl]-2-pyrimidin-5-ylpropanamide
CID 174177184
2-fluoro-N,N-dimethyl-4-(trifluoromethoxy)aniline
CID 118847370
N-[1-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]acetamide
CID 60583825
2-[N-(2-chloroacetyl)-4-(1,2-oxazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylpropanamide
CID 162533838
1-[5-[2-fluoro-4-(trifluoromethoxy)phenyl]-2-pyridinyl]-1-pyrimidin-5-ylbut-2-yn-1-ol
CID 118431490
1-[1-(oxane-4-carbonyl)piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 118395974
N-cyclopropyl-2-[methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]acetamide
CID 51076389
methyl 2-[methyl(oxan-4-yl)amino]-5-(trifluoromethyl)benzoate
CID 141413028

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S)-2-fluoro-N-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-methyl-N-[(2R)-1-(oxan-4-ylamino)-1-oxo-2-pyrimidin-5-ylpropan-2-yl]cyclopropane-1-carboxamide?
The IUPAC name of (1S,2R,3S)-2-fluoro-N-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-methyl-N-[(2R)-1-(oxan-4-ylamino)-1-oxo-2-pyrimidin-5-ylpropan-2-yl]cyclopropane-1-carboxamide (CID 174178037) is (1S,2R,3S)-2-fluoro-N-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-methyl-N-[(2R)-1-(oxan-4-ylamino)-1-oxo-2-pyrimidin-5-ylpropan-2-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for (1S,2R,3S)-2-fluoro-N-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-methyl-N-[(2R)-1-(oxan-4-ylamino)-1-oxo-2-pyrimidin-5-ylpropan-2-yl]cyclopropane-1-carboxamide?
The canonical SMILES for (1S,2R,3S)-2-fluoro-N-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-methyl-N-[(2R)-1-(oxan-4-ylamino)-1-oxo-2-pyrimidin-5-ylpropan-2-yl]cyclopropane-1-carboxamide is C[C@@H]1[C@@H](F)[C@@H]1C(=O)N(c1ccc(OC(F)(F)F)cc1F)[C@@](C)(C(=O)NC1CCOCC1)c1cncnc1.
What is the InChIKey of (1S,2R,3S)-2-fluoro-N-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-methyl-N-[(2R)-1-(oxan-4-ylamino)-1-oxo-2-pyrimidin-5-ylpropan-2-yl]cyclopropane-1-carboxamide?
The InChIKey is VSFLTOAWWZRREN-LLJRXWLJSA-N. The full InChI is InChI=1S/C24H25F5N4O4/c1-13-19(20(13)26)21(34)33(18-4-3-16(9-17(18)25)37-24(27,28)29)23(2,14-10-30-12-31-11-14)22(35)32-15-5-7-36-8-6-15/h3-4,9-13,15,19-20H,5-8H2,1-2H3,(H,32,35)/t13-,19+,20+,23+/m0/s1.
What are the key properties of (1S,2R,3S)-2-fluoro-N-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-methyl-N-[(2R)-1-(oxan-4-ylamino)-1-oxo-2-pyrimidin-5-ylpropan-2-yl]cyclopropane-1-carboxamide?
(1S,2R,3S)-2-fluoro-N-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-methyl-N-[(2R)-1-(oxan-4-ylamino)-1-oxo-2-pyrimidin-5-ylpropan-2-yl]cyclopropane-1-carboxamide has a molecular weight of 528.48 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S)-2-fluoro-N-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-methyl-N-[(2R)-1-(oxan-4-ylamino)-1-oxo-2-pyrimidin-5-ylpropan-2-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 174178037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).