(5S,7S)-N-[2-(difluoromethoxy)phenyl]-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide

C20H22F2N4O2 — CID 98311026

IUPAC(5S,7S)-N-[2-(difluoromethoxy)phenyl]-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide
SMILESO=C(Nc1ccccc1OC(F)F)C12C[C@@H]3C[C@@H](C1)CC(n1cncn1)(C3)C2
InChIInChI=1S/C20H22F2N4O2/c21-18(22)28-16-4-2-1-3-15(16)25-17(27)19-6-13-5-14(7-19)9-20(8-13,10-19)26-12-23-11-24-26/h1-4,11-14,18H,5-10H2,(H,25,27)/t13-,14-,19?,20?/m0/s1
InChIKeyLLTYJMQWTYOKTB-NILVNCKXSA-N
MW388.42 g/mol
LogP3.81
Rot. Bonds5

About (5S,7S)-N-[2-(difluoromethoxy)phenyl]-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide

(5S,7S)-N-[2-(difluoromethoxy)phenyl]-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide (PubChem CID 98311026) has the molecular formula C20H22F2N4O2 and a molecular weight of 388.42 g/mol. Its IUPAC name is (5S,7S)-N-[2-(difluoromethoxy)phenyl]-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide.

Molecular Properties

Compound Name(5S,7S)-N-[2-(difluoromethoxy)phenyl]-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide
PubChem CID98311026
Molecular FormulaC20H22F2N4O2
Molecular Weight388.42 g/mol
Exact Mass388.17
IUPAC Name(5S,7S)-N-[2-(difluoromethoxy)phenyl]-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide
SMILESO=C(Nc1ccccc1OC(F)F)C12C[C@@H]3C[C@@H](C1)CC(n1cncn1)(C3)C2
InChIInChI=1S/C20H22F2N4O2/c21-18(22)28-16-4-2-1-3-15(16)25-17(27)19-6-13-5-14(7-19)9-20(8-13,10-19)26-12-23-11-24-26/h1-4,11-14,18H,5-10H2,(H,25,27)/t13-,14-,19?,20?/m0/s1
InChIKeyLLTYJMQWTYOKTB-NILVNCKXSA-N
XLogP3.81
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (5S,7S)-N-[2-(difluoromethoxy)phenyl]-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5S,7S)-N-[2-(difluoromethoxy)phenyl]-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide?
The IUPAC name of (5S,7S)-N-[2-(difluoromethoxy)phenyl]-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide (CID 98311026) is (5S,7S)-N-[2-(difluoromethoxy)phenyl]-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide.
What is the SMILES notation for (5S,7S)-N-[2-(difluoromethoxy)phenyl]-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide?
The canonical SMILES for (5S,7S)-N-[2-(difluoromethoxy)phenyl]-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide is O=C(Nc1ccccc1OC(F)F)C12C[C@@H]3C[C@@H](C1)CC(n1cncn1)(C3)C2.
What is the InChIKey of (5S,7S)-N-[2-(difluoromethoxy)phenyl]-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide?
The InChIKey is LLTYJMQWTYOKTB-NILVNCKXSA-N. The full InChI is InChI=1S/C20H22F2N4O2/c21-18(22)28-16-4-2-1-3-15(16)25-17(27)19-6-13-5-14(7-19)9-20(8-13,10-19)26-12-23-11-24-26/h1-4,11-14,18H,5-10H2,(H,25,27)/t13-,14-,19?,20?/m0/s1.
What are the key properties of (5S,7S)-N-[2-(difluoromethoxy)phenyl]-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide?
(5S,7S)-N-[2-(difluoromethoxy)phenyl]-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide has a molecular weight of 388.42 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-N-[2-(difluoromethoxy)phenyl]-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide is sourced from PubChem (CID 98311026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).