N-[(2R)-3-(3,4-dichlorophenyl)-1-oxo-1-[[(1S)-2-oxo-1-phenyl-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]propan-2-yl]pyrimidine-5-carboxamide

C28H26Cl2F3N5O4 — CID 162369459

IUPACN-[(2R)-3-(3,4-dichlorophenyl)-1-oxo-1-[[(1S)-2-oxo-1-phenyl-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]propan-2-yl]pyrimidine-5-carboxamide
SMILESCC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)c1cncnc1)c1ccccc1)C(=O)C(F)(F)F
InChIInChI=1S/C28H26Cl2F3N5O4/c1-15(2)22(24(39)28(31,32)33)37-27(42)23(17-6-4-3-5-7-17)38-26(41)21(11-16-8-9-19(29)20(30)10-16)36-25(40)18-12-34-14-35-13-18/h3-10,12-15,21-23H,11H2,1-2H3,(H,36,40)(H,37,42)(H,38,41)/t21-,22+,23+/m1/s1
InChIKeyARMKKIYIXAVRLO-VJBWXMMDSA-N
MW624.45 g/mol
LogP4.25
Rot. Bonds11

About N-[(2R)-3-(3,4-dichlorophenyl)-1-oxo-1-[[(1S)-2-oxo-1-phenyl-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]propan-2-yl]pyrimidine-5-carboxamide

N-[(2R)-3-(3,4-dichlorophenyl)-1-oxo-1-[[(1S)-2-oxo-1-phenyl-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]propan-2-yl]pyrimidine-5-carboxamide (PubChem CID 162369459) has the molecular formula C28H26Cl2F3N5O4 and a molecular weight of 624.45 g/mol. Its IUPAC name is N-[(2R)-3-(3,4-dichlorophenyl)-1-oxo-1-[[(1S)-2-oxo-1-phenyl-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]propan-2-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(2R)-3-(3,4-dichlorophenyl)-1-oxo-1-[[(1S)-2-oxo-1-phenyl-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]propan-2-yl]pyrimidine-5-carboxamide
PubChem CID162369459
Molecular FormulaC28H26Cl2F3N5O4
Molecular Weight624.45 g/mol
Exact Mass623.13
IUPAC NameN-[(2R)-3-(3,4-dichlorophenyl)-1-oxo-1-[[(1S)-2-oxo-1-phenyl-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]propan-2-yl]pyrimidine-5-carboxamide
SMILESCC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)c1cncnc1)c1ccccc1)C(=O)C(F)(F)F
InChIInChI=1S/C28H26Cl2F3N5O4/c1-15(2)22(24(39)28(31,32)33)37-27(42)23(17-6-4-3-5-7-17)38-26(41)21(11-16-8-9-19(29)20(30)10-16)36-25(40)18-12-34-14-35-13-18/h3-10,12-15,21-23H,11H2,1-2H3,(H,36,40)(H,37,42)(H,38,41)/t21-,22+,23+/m1/s1
InChIKeyARMKKIYIXAVRLO-VJBWXMMDSA-N
XLogP4.25
TPSA130.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.45
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(2R)-3-(3,4-dichlorophenyl)-1-oxo-1-[[(1S)-2-oxo-1-phenyl-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]propan-2-yl]pyrimidine-5-carboxamide with MolForge

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Related Compounds

2,3-dichloro-N-(2-(4,4-difluoropiperidin-1-yl)-2-(2-(trifluoromethyl)pyrimidin-5-yl)ethyl)benzamide
CID 73672456
2,3-dichloro-N-(2-(4,4-difluoropiperidin-1-yl)-2-(2-methylpyrimidin-5-yl)ethyl)benzamide
CID 73672458
2,3-dichloro-N-(2-(2-methylpyrimidin-5-yl)-2-(4-oxopiperidin-1-yl)ethyl)benzamide
CID 73672704
2,3-dichloro-N-(2-(4,4-difluoropiperidin-1-yl)-2-(2-(dimethylamino)pyrimidin-5-yl)ethyl)benzamide
CID 73672828
US9415055, (+)2,3-dichloro-N-[2-(2-cyclopropylpyrimidin-5-yl)-2-(4,4-difluoro-1-piperidyl)ethyl]benzamide
CID 73673073
US9415055, (+)2,3-dichloro-N-[2-(4,4-difluoro-1-piperidyl)-2-(2-ethylpyrimidin-5-yl)ethyl]benzamide
CID 73673192
2,3-dichloro-N-(2-(2-methylpyrimidin-5-yl)-2-(3,3,4,4-tetrafluoropyrrolidin-1-yl)ethyl)benzamide
CID 86716037
(+)-2,3-dichloro-N-(2-(4,4-difluorocyclohexyl)-2-(2-methylpyrimidin-5-yl)ethyl)benzamide
CID 86716361
(+)-2,3-dichloro-N-(2-(4,4-difluorocyclohexyl)-2-(2-(trifluoromethyl)pyrimidin-5-yl)ethyl)benzamide
CID 86716392
US9415055, (+)2,3-dichloro-N-[2-(3,3-difluoro-1-piperidyl)-2-(2-methylpyrimidin-5-yl)ethyl]benzamide
CID 117869093
US9415055, (+)2,3-dichloro-N-[2-(4,4-difluoro-1-piperidyl)-2-(2-methylpyrimidin-5-yl)ethyl]-5-fluoro-benzamide
CID 117869176
US9415055, (+)2,3-dichloro-N-[2-(4-fluoro-1-piperidyl)-2-(2-methylpyrimidin-5-yl)ethyl]benzamide
CID 117869295

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-(3,4-dichlorophenyl)-1-oxo-1-[[(1S)-2-oxo-1-phenyl-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]propan-2-yl]pyrimidine-5-carboxamide?
The IUPAC name of N-[(2R)-3-(3,4-dichlorophenyl)-1-oxo-1-[[(1S)-2-oxo-1-phenyl-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]propan-2-yl]pyrimidine-5-carboxamide (CID 162369459) is N-[(2R)-3-(3,4-dichlorophenyl)-1-oxo-1-[[(1S)-2-oxo-1-phenyl-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]propan-2-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[(2R)-3-(3,4-dichlorophenyl)-1-oxo-1-[[(1S)-2-oxo-1-phenyl-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]propan-2-yl]pyrimidine-5-carboxamide?
The canonical SMILES for N-[(2R)-3-(3,4-dichlorophenyl)-1-oxo-1-[[(1S)-2-oxo-1-phenyl-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]propan-2-yl]pyrimidine-5-carboxamide is CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)c1cncnc1)c1ccccc1)C(=O)C(F)(F)F.
What is the InChIKey of N-[(2R)-3-(3,4-dichlorophenyl)-1-oxo-1-[[(1S)-2-oxo-1-phenyl-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]propan-2-yl]pyrimidine-5-carboxamide?
The InChIKey is ARMKKIYIXAVRLO-VJBWXMMDSA-N. The full InChI is InChI=1S/C28H26Cl2F3N5O4/c1-15(2)22(24(39)28(31,32)33)37-27(42)23(17-6-4-3-5-7-17)38-26(41)21(11-16-8-9-19(29)20(30)10-16)36-25(40)18-12-34-14-35-13-18/h3-10,12-15,21-23H,11H2,1-2H3,(H,36,40)(H,37,42)(H,38,41)/t21-,22+,23+/m1/s1.
What are the key properties of N-[(2R)-3-(3,4-dichlorophenyl)-1-oxo-1-[[(1S)-2-oxo-1-phenyl-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]propan-2-yl]pyrimidine-5-carboxamide?
N-[(2R)-3-(3,4-dichlorophenyl)-1-oxo-1-[[(1S)-2-oxo-1-phenyl-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]propan-2-yl]pyrimidine-5-carboxamide has a molecular weight of 624.45 g/mol, XLogP of 4.25, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-(3,4-dichlorophenyl)-1-oxo-1-[[(1S)-2-oxo-1-phenyl-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]propan-2-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 162369459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).