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

C22H25ClF2N4O3 — CID 98310864

IUPAC(5S,7S)-3-(3-chloro-1,2,4-triazol-1-yl)-N-[4-(difluoromethoxy)-3-ethoxyphenyl]adamantane-1-carboxamide
SMILESCCOc1cc(NC(=O)C23C[C@@H]4C[C@@H](C2)CC(n2cnc(Cl)n2)(C4)C3)ccc1OC(F)F
InChIInChI=1S/C22H25ClF2N4O3/c1-2-31-17-6-15(3-4-16(17)32-20(24)25)27-18(30)21-7-13-5-14(8-21)10-22(9-13,11-21)29-12-26-19(23)28-29/h3-4,6,12-14,20H,2,5,7-11H2,1H3,(H,27,30)/t13-,14-,21?,22?/m0/s1
InChIKeyUEQHREQQWDVTER-KAJWEHKCSA-N
MW466.92 g/mol
LogP4.87
Rot. Bonds7

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

(5S,7S)-3-(3-chloro-1,2,4-triazol-1-yl)-N-[4-(difluoromethoxy)-3-ethoxyphenyl]adamantane-1-carboxamide (PubChem CID 98310864) has the molecular formula C22H25ClF2N4O3 and a molecular weight of 466.92 g/mol. Its IUPAC name is (5S,7S)-3-(3-chloro-1,2,4-triazol-1-yl)-N-[4-(difluoromethoxy)-3-ethoxyphenyl]adamantane-1-carboxamide.

Molecular Properties

Compound Name(5S,7S)-3-(3-chloro-1,2,4-triazol-1-yl)-N-[4-(difluoromethoxy)-3-ethoxyphenyl]adamantane-1-carboxamide
PubChem CID98310864
Molecular FormulaC22H25ClF2N4O3
Molecular Weight466.92 g/mol
Exact Mass466.16
IUPAC Name(5S,7S)-3-(3-chloro-1,2,4-triazol-1-yl)-N-[4-(difluoromethoxy)-3-ethoxyphenyl]adamantane-1-carboxamide
SMILESCCOc1cc(NC(=O)C23C[C@@H]4C[C@@H](C2)CC(n2cnc(Cl)n2)(C4)C3)ccc1OC(F)F
InChIInChI=1S/C22H25ClF2N4O3/c1-2-31-17-6-15(3-4-16(17)32-20(24)25)27-18(30)21-7-13-5-14(8-21)10-22(9-13,11-21)29-12-26-19(23)28-29/h3-4,6,12-14,20H,2,5,7-11H2,1H3,(H,27,30)/t13-,14-,21?,22?/m0/s1
InChIKeyUEQHREQQWDVTER-KAJWEHKCSA-N
XLogP4.87
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.92
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3-chloro-1,2,4-triazol-1-yl)-N-[1-(ethoxymethyl)pyrazol-4-yl]adamantane-1-carboxamide
CID 19340487
(5S,7R)-3-(3-chloro-1,2,4-triazol-1-yl)-N-(4-methyl-3-nitrophenyl)adamantane-1-carboxamide
CID 1223787
N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carboxamide
CID 19403849
(5R,7R)-3-(3-bromo-1,2,4-triazol-1-yl)-N-(3-chloro-4-fluorophenyl)adamantane-1-carboxamide
CID 98171037
methyl 2-[[(5R,7R)-3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]benzoate
CID 98235040
methyl 2-[[3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]benzoate
CID 4305270
3-(3-chloro-1,2,4-triazol-1-yl)-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]adamantane-1-carboxamide
CID 19411789
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carboxamide
CID 19402883
N-(4-ethoxy-3-fluorophenyl)adamantane-1-carboxamide
CID 60538227
3-(3-chloro-1,2,4-triazol-1-yl)-N-(2-phenylsulfanylphenyl)adamantane-1-carboxamide
CID 5111798
N-(4-bromophenyl)-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carboxamide
CID 4057724
3-(3-bromo-1,2,4-triazol-1-yl)-N-(2,3-dihydro-1H-inden-5-yl)adamantane-1-carboxamide
CID 4985430

Frequently Asked Questions

What is the IUPAC name of (5S,7S)-3-(3-chloro-1,2,4-triazol-1-yl)-N-[4-(difluoromethoxy)-3-ethoxyphenyl]adamantane-1-carboxamide?
The IUPAC name of (5S,7S)-3-(3-chloro-1,2,4-triazol-1-yl)-N-[4-(difluoromethoxy)-3-ethoxyphenyl]adamantane-1-carboxamide (CID 98310864) is (5S,7S)-3-(3-chloro-1,2,4-triazol-1-yl)-N-[4-(difluoromethoxy)-3-ethoxyphenyl]adamantane-1-carboxamide.
What is the SMILES notation for (5S,7S)-3-(3-chloro-1,2,4-triazol-1-yl)-N-[4-(difluoromethoxy)-3-ethoxyphenyl]adamantane-1-carboxamide?
The canonical SMILES for (5S,7S)-3-(3-chloro-1,2,4-triazol-1-yl)-N-[4-(difluoromethoxy)-3-ethoxyphenyl]adamantane-1-carboxamide is CCOc1cc(NC(=O)C23C[C@@H]4C[C@@H](C2)CC(n2cnc(Cl)n2)(C4)C3)ccc1OC(F)F.
What is the InChIKey of (5S,7S)-3-(3-chloro-1,2,4-triazol-1-yl)-N-[4-(difluoromethoxy)-3-ethoxyphenyl]adamantane-1-carboxamide?
The InChIKey is UEQHREQQWDVTER-KAJWEHKCSA-N. The full InChI is InChI=1S/C22H25ClF2N4O3/c1-2-31-17-6-15(3-4-16(17)32-20(24)25)27-18(30)21-7-13-5-14(8-21)10-22(9-13,11-21)29-12-26-19(23)28-29/h3-4,6,12-14,20H,2,5,7-11H2,1H3,(H,27,30)/t13-,14-,21?,22?/m0/s1.
What are the key properties of (5S,7S)-3-(3-chloro-1,2,4-triazol-1-yl)-N-[4-(difluoromethoxy)-3-ethoxyphenyl]adamantane-1-carboxamide?
(5S,7S)-3-(3-chloro-1,2,4-triazol-1-yl)-N-[4-(difluoromethoxy)-3-ethoxyphenyl]adamantane-1-carboxamide has a molecular weight of 466.92 g/mol, XLogP of 4.87, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-3-(3-chloro-1,2,4-triazol-1-yl)-N-[4-(difluoromethoxy)-3-ethoxyphenyl]adamantane-1-carboxamide is sourced from PubChem (CID 98310864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).