4-hydroxy-N-[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]adamantane-1-carboxamide

C23H29F3N2O2 — CID 58656334

IUPAC4-hydroxy-N-[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]adamantane-1-carboxamide
SMILESO=C(N[C@H]1CCCN(c2ccc(C(F)(F)F)cc2)C1)C12CC3CC(C1)C(O)C(C3)C2
InChIInChI=1S/C23H29F3N2O2/c24-23(25,26)17-3-5-19(6-4-17)28-7-1-2-18(13-28)27-21(30)22-10-14-8-15(11-22)20(29)16(9-14)12-22/h3-6,14-16,18,20,29H,1-2,7-13H2,(H,27,30)/t14?,15?,16?,18-,20?,22?/m0/s1
InChIKeyIWNZPENYIFKXMJ-KPKOXSBOSA-N
MW422.49 g/mol
LogP3.98
Rot. Bonds3

About 4-hydroxy-N-[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]adamantane-1-carboxamide

4-hydroxy-N-[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]adamantane-1-carboxamide (PubChem CID 58656334) has the molecular formula C23H29F3N2O2 and a molecular weight of 422.49 g/mol. Its IUPAC name is 4-hydroxy-N-[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]adamantane-1-carboxamide.

Molecular Properties

Compound Name4-hydroxy-N-[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]adamantane-1-carboxamide
PubChem CID58656334
Molecular FormulaC23H29F3N2O2
Molecular Weight422.49 g/mol
Exact Mass422.22
IUPAC Name4-hydroxy-N-[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]adamantane-1-carboxamide
SMILESO=C(N[C@H]1CCCN(c2ccc(C(F)(F)F)cc2)C1)C12CC3CC(C1)C(O)C(C3)C2
InChIInChI=1S/C23H29F3N2O2/c24-23(25,26)17-3-5-19(6-4-17)28-7-1-2-18(13-28)27-21(30)22-10-14-8-15(11-22)20(29)16(9-14)12-22/h3-6,14-16,18,20,29H,1-2,7-13H2,(H,27,30)/t14?,15?,16?,18-,20?,22?/m0/s1
InChIKeyIWNZPENYIFKXMJ-KPKOXSBOSA-N
XLogP3.98
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-N-[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]adamantane-1-carboxamide?
The IUPAC name of 4-hydroxy-N-[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]adamantane-1-carboxamide (CID 58656334) is 4-hydroxy-N-[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]adamantane-1-carboxamide.
What is the SMILES notation for 4-hydroxy-N-[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]adamantane-1-carboxamide?
The canonical SMILES for 4-hydroxy-N-[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]adamantane-1-carboxamide is O=C(N[C@H]1CCCN(c2ccc(C(F)(F)F)cc2)C1)C12CC3CC(C1)C(O)C(C3)C2.
What is the InChIKey of 4-hydroxy-N-[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]adamantane-1-carboxamide?
The InChIKey is IWNZPENYIFKXMJ-KPKOXSBOSA-N. The full InChI is InChI=1S/C23H29F3N2O2/c24-23(25,26)17-3-5-19(6-4-17)28-7-1-2-18(13-28)27-21(30)22-10-14-8-15(11-22)20(29)16(9-14)12-22/h3-6,14-16,18,20,29H,1-2,7-13H2,(H,27,30)/t14?,15?,16?,18-,20?,22?/m0/s1.
What are the key properties of 4-hydroxy-N-[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]adamantane-1-carboxamide?
4-hydroxy-N-[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]adamantane-1-carboxamide has a molecular weight of 422.49 g/mol, XLogP of 3.98, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-N-[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]adamantane-1-carboxamide is sourced from PubChem (CID 58656334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).