N-[3-[(1S)-1-[[2-cyano-6-(4-hydroxy-3-methoxyphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]-3-(trifluoromethyl)benzamide

C28H22F3N5O3 — CID 137017531

IUPACN-[3-[(1S)-1-[[2-cyano-6-(4-hydroxy-3-methoxyphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]-3-(trifluoromethyl)benzamide
SMILESCOc1cc(-c2cc(N[C@@H](C)c3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)nc(C#N)n2)ccc1O
InChIInChI=1S/C28H22F3N5O3/c1-16(33-25-14-22(35-26(15-32)36-25)18-9-10-23(37)24(13-18)39-2)17-5-4-8-21(12-17)34-27(38)19-6-3-7-20(11-19)28(29,30)31/h3-14,16,37H,1-2H3,(H,34,38)(H,33,35,36)/t16-/m0/s1
InChIKeySVTXACOZNSCLNX-INIZCTEOSA-N
MW533.51 g/mol
LogP6.17
Rot. Bonds7

About N-[3-[(1S)-1-[[2-cyano-6-(4-hydroxy-3-methoxyphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]-3-(trifluoromethyl)benzamide

N-[3-[(1S)-1-[[2-cyano-6-(4-hydroxy-3-methoxyphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 137017531) has the molecular formula C28H22F3N5O3 and a molecular weight of 533.51 g/mol. Its IUPAC name is N-[3-[(1S)-1-[[2-cyano-6-(4-hydroxy-3-methoxyphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[(1S)-1-[[2-cyano-6-(4-hydroxy-3-methoxyphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID137017531
Molecular FormulaC28H22F3N5O3
Molecular Weight533.51 g/mol
Exact Mass533.17
IUPAC NameN-[3-[(1S)-1-[[2-cyano-6-(4-hydroxy-3-methoxyphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]-3-(trifluoromethyl)benzamide
SMILESCOc1cc(-c2cc(N[C@@H](C)c3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)nc(C#N)n2)ccc1O
InChIInChI=1S/C28H22F3N5O3/c1-16(33-25-14-22(35-26(15-32)36-25)18-9-10-23(37)24(13-18)39-2)17-5-4-8-21(12-17)34-27(38)19-6-3-7-20(11-19)28(29,30)31/h3-14,16,37H,1-2H3,(H,34,38)(H,33,35,36)/t16-/m0/s1
InChIKeySVTXACOZNSCLNX-INIZCTEOSA-N
XLogP6.17
TPSA120.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.51
LogP ≤ 56.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-[(2R)-1-[2-cyano-6-(4-hydroxy-3-methoxyphenyl)pyrimidin-4-yl]propan-2-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 158307221
4-(3-methoxy-4-methylphenyl)-6-[1-[3-[3-(trifluoromethyl)phenyl]phenyl]ethylamino]pyrimidine-2-carbonitrile
CID 144667922
formamide;4-(3-methoxy-4-methylphenyl)-6-[1-[3-[3-(trifluoromethyl)phenyl]phenyl]ethylamino]pyrimidine-2-carbonitrile
CID 144667921
3-[(2-chloroacetyl)amino]-N-[3-[(2R)-1-[6-(4-hydroxy-3-methoxyphenyl)pyrazin-2-yl]propan-2-yl]phenyl]benzamide
CID 158405433
N-[4-[(1R)-1-[[6-(4-hydroxy-3-methoxyphenyl)pyrazin-2-yl]amino]ethyl]phenyl]pyridine-3-carboxamide
CID 135464358
N-[3-[(1S)-1-[[6-(4-amino-3-methoxyphenyl)pyrazin-2-yl]amino]ethyl]phenyl]-5-methylpyridine-3-carboxamide
CID 59331690
N-[3-[(1S)-1-[[6-[4-(hydroxyamino)-3-methoxyphenyl]pyrazin-2-yl]amino]ethyl]phenyl]-5-methylpyridine-3-carboxamide
CID 136948358
3,4-dimethoxy-N-[3-(trifluoromethyl)phenyl]benzamide
CID 678380
3-methoxy-N-[3-[[[3-(trifluoromethyl)benzoyl]amino]carbamoyl]phenyl]benzamide
CID 126228131
N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-3-(trifluoromethyl)benzamide
CID 28560234
N-[5-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-3-(trifluoromethyl)benzamide
CID 7614437
N-(3-cyano-4-methylsulfanylphenyl)-3-(trifluoromethyl)benzamide
CID 2769205

Frequently Asked Questions

What is the IUPAC name of N-[3-[(1S)-1-[[2-cyano-6-(4-hydroxy-3-methoxyphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[(1S)-1-[[2-cyano-6-(4-hydroxy-3-methoxyphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]-3-(trifluoromethyl)benzamide (CID 137017531) is N-[3-[(1S)-1-[[2-cyano-6-(4-hydroxy-3-methoxyphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[(1S)-1-[[2-cyano-6-(4-hydroxy-3-methoxyphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[(1S)-1-[[2-cyano-6-(4-hydroxy-3-methoxyphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]-3-(trifluoromethyl)benzamide is COc1cc(-c2cc(N[C@@H](C)c3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)nc(C#N)n2)ccc1O.
What is the InChIKey of N-[3-[(1S)-1-[[2-cyano-6-(4-hydroxy-3-methoxyphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is SVTXACOZNSCLNX-INIZCTEOSA-N. The full InChI is InChI=1S/C28H22F3N5O3/c1-16(33-25-14-22(35-26(15-32)36-25)18-9-10-23(37)24(13-18)39-2)17-5-4-8-21(12-17)34-27(38)19-6-3-7-20(11-19)28(29,30)31/h3-14,16,37H,1-2H3,(H,34,38)(H,33,35,36)/t16-/m0/s1.
What are the key properties of N-[3-[(1S)-1-[[2-cyano-6-(4-hydroxy-3-methoxyphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]-3-(trifluoromethyl)benzamide?
N-[3-[(1S)-1-[[2-cyano-6-(4-hydroxy-3-methoxyphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 533.51 g/mol, XLogP of 6.17, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1S)-1-[[2-cyano-6-(4-hydroxy-3-methoxyphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 137017531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).