(2S)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-[1-(trifluoromethyl)cyclopropyl]anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylpropanamide

C25H25ClF6N4O2 — CID 168511483

IUPAC(2S)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-[1-(trifluoromethyl)cyclopropyl]anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylpropanamide
SMILESC[C@@](C(=O)NC1CCC(F)(F)CC1)(c1cncnc1)N(C(=O)[C@H](F)Cl)c1ccc(C2(C(F)(F)F)CC2)cc1
InChIInChI=1S/C25H25ClF6N4O2/c1-22(16-12-33-14-34-13-16,21(38)35-17-6-8-24(28,29)9-7-17)36(20(37)19(26)27)18-4-2-15(3-5-18)23(10-11-23)25(30,31)32/h2-5,12-14,17,19H,6-11H2,1H3,(H,35,38)/t19-,22-/m0/s1
InChIKeyOAPPKZMSXUFFIJ-UGKGYDQZSA-N
MW562.94 g/mol
LogP5.55
Rot. Bonds7

About (2S)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-[1-(trifluoromethyl)cyclopropyl]anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylpropanamide

(2S)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-[1-(trifluoromethyl)cyclopropyl]anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylpropanamide (PubChem CID 168511483) has the molecular formula C25H25ClF6N4O2 and a molecular weight of 562.94 g/mol. Its IUPAC name is (2S)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-[1-(trifluoromethyl)cyclopropyl]anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylpropanamide.

Molecular Properties

Compound Name(2S)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-[1-(trifluoromethyl)cyclopropyl]anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylpropanamide
PubChem CID168511483
Molecular FormulaC25H25ClF6N4O2
Molecular Weight562.94 g/mol
Exact Mass562.16
IUPAC Name(2S)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-[1-(trifluoromethyl)cyclopropyl]anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylpropanamide
SMILESC[C@@](C(=O)NC1CCC(F)(F)CC1)(c1cncnc1)N(C(=O)[C@H](F)Cl)c1ccc(C2(C(F)(F)F)CC2)cc1
InChIInChI=1S/C25H25ClF6N4O2/c1-22(16-12-33-14-34-13-16,21(38)35-17-6-8-24(28,29)9-7-17)36(20(37)19(26)27)18-4-2-15(3-5-18)23(10-11-23)25(30,31)32/h2-5,12-14,17,19H,6-11H2,1H3,(H,35,38)/t19-,22-/m0/s1
InChIKeyOAPPKZMSXUFFIJ-UGKGYDQZSA-N
XLogP5.55
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.94
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethylsulfanyl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylpropanamide
CID 174176831
(2S)-2-[4-[chloro(difluoro)methoxy]-N-[(2R)-2-chloro-2-fluoroacetyl]anilino]-N-(oxan-4-yl)-2-pyrimidin-5-ylpropanamide
CID 168511507
CID 174072278
CID 174072278
CID 174072314
CID 174072314
(2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethoxy)anilino]-N-[(4S)-2,2-dimethyloxan-4-yl]-2-pyrimidin-5-ylpropanamide
CID 168511499
2-[N-(2-chloroacetyl)-4-(1,2-oxazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylpropanamide
CID 162533838
1-cyano-N-[1-[(4,4-difluorocyclohexyl)amino]-1-oxo-2-pyridin-3-ylpropan-2-yl]-4-methoxy-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide
CID 156893675
N-(4-tert-butylphenyl)-N-[1-[(4,4-difluorocyclohexyl)amino]-1-oxo-2-pyrazin-2-ylpropan-2-yl]-4-methoxypyrrolidine-2-carboxamide
CID 156893071
N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-N-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]pyrrolidine-2-carboxamide
CID 166040619
(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
N-(4-tert-butylphenyl)-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 156893200
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-[1-(trifluoromethyl)cyclopropyl]anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylpropanamide?
The IUPAC name of (2S)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-[1-(trifluoromethyl)cyclopropyl]anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylpropanamide (CID 168511483) is (2S)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-[1-(trifluoromethyl)cyclopropyl]anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylpropanamide.
What is the SMILES notation for (2S)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-[1-(trifluoromethyl)cyclopropyl]anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylpropanamide?
The canonical SMILES for (2S)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-[1-(trifluoromethyl)cyclopropyl]anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylpropanamide is C[C@@](C(=O)NC1CCC(F)(F)CC1)(c1cncnc1)N(C(=O)[C@H](F)Cl)c1ccc(C2(C(F)(F)F)CC2)cc1.
What is the InChIKey of (2S)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-[1-(trifluoromethyl)cyclopropyl]anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylpropanamide?
The InChIKey is OAPPKZMSXUFFIJ-UGKGYDQZSA-N. The full InChI is InChI=1S/C25H25ClF6N4O2/c1-22(16-12-33-14-34-13-16,21(38)35-17-6-8-24(28,29)9-7-17)36(20(37)19(26)27)18-4-2-15(3-5-18)23(10-11-23)25(30,31)32/h2-5,12-14,17,19H,6-11H2,1H3,(H,35,38)/t19-,22-/m0/s1.
What are the key properties of (2S)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-[1-(trifluoromethyl)cyclopropyl]anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylpropanamide?
(2S)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-[1-(trifluoromethyl)cyclopropyl]anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylpropanamide has a molecular weight of 562.94 g/mol, XLogP of 5.55, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-[1-(trifluoromethyl)cyclopropyl]anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylpropanamide is sourced from PubChem (CID 168511483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).