(2S,6R)-N-[2-[1-[(4-hydroxy-3-methylphenyl)methyl]piperidin-4-yl]ethyl]-2,6-dimethyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazine-1-carboxamide

C27H37F3N6O2 — CID 162370273

IUPAC(2S,6R)-N-[2-[1-[(4-hydroxy-3-methylphenyl)methyl]piperidin-4-yl]ethyl]-2,6-dimethyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazine-1-carboxamide
SMILESCc1cc(CN2CCC(CCNC(=O)N3[C@H](C)CN(c4cnc(C(F)(F)F)nc4)C[C@@H]3C)CC2)ccc1O
InChIInChI=1S/C27H37F3N6O2/c1-18-12-22(4-5-24(18)37)17-34-10-7-21(8-11-34)6-9-31-26(38)36-19(2)15-35(16-20(36)3)23-13-32-25(33-14-23)27(28,29)30/h4-5,12-14,19-21,37H,6-11,15-17H2,1-3H3,(H,31,38)/t19-,20+
InChIKeyRVZNYAHNSOUUIC-BGYRXZFFSA-N
MW534.63 g/mol
LogP4.42
Rot. Bonds6

About (2S,6R)-N-[2-[1-[(4-hydroxy-3-methylphenyl)methyl]piperidin-4-yl]ethyl]-2,6-dimethyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazine-1-carboxamide

(2S,6R)-N-[2-[1-[(4-hydroxy-3-methylphenyl)methyl]piperidin-4-yl]ethyl]-2,6-dimethyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazine-1-carboxamide (PubChem CID 162370273) has the molecular formula C27H37F3N6O2 and a molecular weight of 534.63 g/mol. Its IUPAC name is (2S,6R)-N-[2-[1-[(4-hydroxy-3-methylphenyl)methyl]piperidin-4-yl]ethyl]-2,6-dimethyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazine-1-carboxamide.

Molecular Properties

Compound Name(2S,6R)-N-[2-[1-[(4-hydroxy-3-methylphenyl)methyl]piperidin-4-yl]ethyl]-2,6-dimethyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazine-1-carboxamide
PubChem CID162370273
Molecular FormulaC27H37F3N6O2
Molecular Weight534.63 g/mol
Exact Mass534.29
IUPAC Name(2S,6R)-N-[2-[1-[(4-hydroxy-3-methylphenyl)methyl]piperidin-4-yl]ethyl]-2,6-dimethyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazine-1-carboxamide
SMILESCc1cc(CN2CCC(CCNC(=O)N3[C@H](C)CN(c4cnc(C(F)(F)F)nc4)C[C@@H]3C)CC2)ccc1O
InChIInChI=1S/C27H37F3N6O2/c1-18-12-22(4-5-24(18)37)17-34-10-7-21(8-11-34)6-9-31-26(38)36-19(2)15-35(16-20(36)3)23-13-32-25(33-14-23)27(28,29)30/h4-5,12-14,19-21,37H,6-11,15-17H2,1-3H3,(H,31,38)/t19-,20+
InChIKeyRVZNYAHNSOUUIC-BGYRXZFFSA-N
XLogP4.42
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.63
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S,6R)-N-[2-[1-[(4-hydroxy-3-methylphenyl)methyl]piperidin-4-yl]ethyl]-2,6-dimethyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazine-1-carboxamide with MolForge

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Related Compounds

(2S,6R)-N-[2-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]ethyl]-2,6-dimethyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazine-1-carboxamide
CID 162370276
(2R,6S)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2,6-dimethyl-4-[5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]piperazine-1-carboxamide
CID 163204331
5-[(3R,5S)-4-[2-(1-benzylpiperidin-4-yl)ethyl]-3,5-dimethylpiperazin-1-yl]-2-(trifluoromethyl)pyrimidine
CID 150574280
N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(5-methoxypyrazin-2-yl)-2,6-dimethylpiperazine-1-carboxamide
CID 140942757
(2R,6R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2,6-dimethyl-4-[6-(trifluoromethoxy)pyridazin-3-yl]piperazine-1-carboxamide
CID 129105456
N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-[5-(difluoromethoxy)pyrazin-2-yl]-2,6-dimethylpiperazine-1-carboxamide
CID 140942728
(2R,6R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(6-methoxypyridazin-3-yl)-2,6-dimethylpiperazine-1-carboxamide
CID 129105247
N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(6-methoxypyridazin-3-yl)-2,6-dimethylpiperazine-1-carboxamide
CID 140942729
(2S)-4-[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2-methylpiperazine-1-carboxamide
CID 162370387
(2R,6S)-4-(5-cyanopyrimidin-2-yl)-2,6-dimethyl-N-[2-[1-(pyrimidin-2-ylmethyl)piperidin-4-yl]ethyl]piperazine-1-carboxamide
CID 162370282
2-[(3R)-4-[2-(1-benzylpiperidin-4-yl)ethylcarbamoyl]-3-methylpiperazin-1-yl]-N,N-dimethylpyrimidine-5-carboxamide
CID 160537419
(2R,6S)-4-(5-cyanopyrimidin-2-yl)-2,6-dimethyl-N-[2-[1-(2-trimethylsilylethyl)piperidin-4-yl]ethyl]piperazine-1-carboxamide
CID 162370380

Frequently Asked Questions

What is the IUPAC name of (2S,6R)-N-[2-[1-[(4-hydroxy-3-methylphenyl)methyl]piperidin-4-yl]ethyl]-2,6-dimethyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazine-1-carboxamide?
The IUPAC name of (2S,6R)-N-[2-[1-[(4-hydroxy-3-methylphenyl)methyl]piperidin-4-yl]ethyl]-2,6-dimethyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazine-1-carboxamide (CID 162370273) is (2S,6R)-N-[2-[1-[(4-hydroxy-3-methylphenyl)methyl]piperidin-4-yl]ethyl]-2,6-dimethyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazine-1-carboxamide.
What is the SMILES notation for (2S,6R)-N-[2-[1-[(4-hydroxy-3-methylphenyl)methyl]piperidin-4-yl]ethyl]-2,6-dimethyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazine-1-carboxamide?
The canonical SMILES for (2S,6R)-N-[2-[1-[(4-hydroxy-3-methylphenyl)methyl]piperidin-4-yl]ethyl]-2,6-dimethyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazine-1-carboxamide is Cc1cc(CN2CCC(CCNC(=O)N3[C@H](C)CN(c4cnc(C(F)(F)F)nc4)C[C@@H]3C)CC2)ccc1O.
What is the InChIKey of (2S,6R)-N-[2-[1-[(4-hydroxy-3-methylphenyl)methyl]piperidin-4-yl]ethyl]-2,6-dimethyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazine-1-carboxamide?
The InChIKey is RVZNYAHNSOUUIC-BGYRXZFFSA-N. The full InChI is InChI=1S/C27H37F3N6O2/c1-18-12-22(4-5-24(18)37)17-34-10-7-21(8-11-34)6-9-31-26(38)36-19(2)15-35(16-20(36)3)23-13-32-25(33-14-23)27(28,29)30/h4-5,12-14,19-21,37H,6-11,15-17H2,1-3H3,(H,31,38)/t19-,20+.
What are the key properties of (2S,6R)-N-[2-[1-[(4-hydroxy-3-methylphenyl)methyl]piperidin-4-yl]ethyl]-2,6-dimethyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazine-1-carboxamide?
(2S,6R)-N-[2-[1-[(4-hydroxy-3-methylphenyl)methyl]piperidin-4-yl]ethyl]-2,6-dimethyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazine-1-carboxamide has a molecular weight of 534.63 g/mol, XLogP of 4.42, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-N-[2-[1-[(4-hydroxy-3-methylphenyl)methyl]piperidin-4-yl]ethyl]-2,6-dimethyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazine-1-carboxamide is sourced from PubChem (CID 162370273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).