2-[(2S)-2-[2-(difluoromethoxy)ethyl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]pyrimidine-5-carboxamide

C30H33F5N4O5S — CID 146298706

IUPAC2-[(2S)-2-[2-(difluoromethoxy)ethyl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]pyrimidine-5-carboxamide
SMILESCCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2cnc(N3CC(c4ccc(C(F)(F)F)cc4)CC[C@H]3CCOC(F)F)nc2)cc1
InChIInChI=1S/C30H33F5N4O5S/c1-2-45(42,43)25-11-6-20(7-12-25)26(18-40)38-27(41)22-15-36-29(37-16-22)39-17-21(5-10-24(39)13-14-44-28(31)32)19-3-8-23(9-4-19)30(33,34)35/h3-4,6-9,11-12,15-16,21,24,26,28,40H,2,5,10,13-14,17-18H2,1H3,(H,38,41)/t21?,24-,26-/m0/s1
InChIKeySSHORSULPAGMPK-KLZDYHPHSA-N
MW656.67 g/mol
LogP5.13
Rot. Bonds12

About 2-[(2S)-2-[2-(difluoromethoxy)ethyl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]pyrimidine-5-carboxamide

2-[(2S)-2-[2-(difluoromethoxy)ethyl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]pyrimidine-5-carboxamide (PubChem CID 146298706) has the molecular formula C30H33F5N4O5S and a molecular weight of 656.67 g/mol. Its IUPAC name is 2-[(2S)-2-[2-(difluoromethoxy)ethyl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(2S)-2-[2-(difluoromethoxy)ethyl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]pyrimidine-5-carboxamide
PubChem CID146298706
Molecular FormulaC30H33F5N4O5S
Molecular Weight656.67 g/mol
Exact Mass656.21
IUPAC Name2-[(2S)-2-[2-(difluoromethoxy)ethyl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]pyrimidine-5-carboxamide
SMILESCCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2cnc(N3CC(c4ccc(C(F)(F)F)cc4)CC[C@H]3CCOC(F)F)nc2)cc1
InChIInChI=1S/C30H33F5N4O5S/c1-2-45(42,43)25-11-6-20(7-12-25)26(18-40)38-27(41)22-15-36-29(37-16-22)39-17-21(5-10-24(39)13-14-44-28(31)32)19-3-8-23(9-4-19)30(33,34)35/h3-4,6-9,11-12,15-16,21,24,26,28,40H,2,5,10,13-14,17-18H2,1H3,(H,38,41)/t21?,24-,26-/m0/s1
InChIKeySSHORSULPAGMPK-KLZDYHPHSA-N
XLogP5.13
TPSA121.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.67
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidine-5-carboxamide
CID 146298006
(2S)-1-[4-[[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]carbamoyl]phenyl]-5-[4-(trifluoromethyl)phenyl]piperidine-2-carboxylic acid
CID 146298119
4-[(2S)-2-(difluoromethoxymethyl)-5-(4-fluorophenyl)piperidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide
CID 146298057
N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[(2S,4R)-2-(2-fluoroethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]pyrimidine-5-carboxamide
CID 156805119
(2S)-1-[4-[[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]carbamoyl]phenyl]-N,N-dimethyl-5-[4-(trifluoromethyl)phenyl]piperidine-2-carboxamide
CID 146295365
N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-[(2S)-2-[2-[methoxy(methyl)amino]-2-oxoethyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carboxamide
CID 146298426
4-[6-(difluoromethoxymethyl)-2-hydroxy-3-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide
CID 156694557
N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[(2S)-2-(2-fluoroethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzamide
CID 146297979
N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[(2S,4R)-2-(1,1,2-trifluoroethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]pyrimidine-5-carboxamide
CID 166646558
N-[(1S)-1-(4-ethylsulfonylphenyl)-3-hydroxypropyl]-4-[(2S)-2-(trifluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzamide
CID 146298062
4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(2-ethylsulfonylpyrimidin-5-yl)-2-hydroxyethyl]benzamide
CID 146298541
N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-6-[(2S)-2-(trifluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carboxamide
CID 146298485

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-[2-(difluoromethoxy)ethyl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]pyrimidine-5-carboxamide?
The IUPAC name of 2-[(2S)-2-[2-(difluoromethoxy)ethyl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]pyrimidine-5-carboxamide (CID 146298706) is 2-[(2S)-2-[2-(difluoromethoxy)ethyl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[(2S)-2-[2-(difluoromethoxy)ethyl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[(2S)-2-[2-(difluoromethoxy)ethyl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]pyrimidine-5-carboxamide is CCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2cnc(N3CC(c4ccc(C(F)(F)F)cc4)CC[C@H]3CCOC(F)F)nc2)cc1.
What is the InChIKey of 2-[(2S)-2-[2-(difluoromethoxy)ethyl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]pyrimidine-5-carboxamide?
The InChIKey is SSHORSULPAGMPK-KLZDYHPHSA-N. The full InChI is InChI=1S/C30H33F5N4O5S/c1-2-45(42,43)25-11-6-20(7-12-25)26(18-40)38-27(41)22-15-36-29(37-16-22)39-17-21(5-10-24(39)13-14-44-28(31)32)19-3-8-23(9-4-19)30(33,34)35/h3-4,6-9,11-12,15-16,21,24,26,28,40H,2,5,10,13-14,17-18H2,1H3,(H,38,41)/t21?,24-,26-/m0/s1.
What are the key properties of 2-[(2S)-2-[2-(difluoromethoxy)ethyl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]pyrimidine-5-carboxamide?
2-[(2S)-2-[2-(difluoromethoxy)ethyl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]pyrimidine-5-carboxamide has a molecular weight of 656.67 g/mol, XLogP of 5.13, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-[2-(difluoromethoxy)ethyl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 146298706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).