N-[(3S)-1-[2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidin-3-yl]adamantane-1-carboxamide;hydrate;hydrochloride

C24H34ClF3N2O2 — CID 70172047

IUPACN-[(3S)-1-[2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidin-3-yl]adamantane-1-carboxamide;hydrate;hydrochloride
SMILESCl.O.O=C(N[C@H]1CCN(CCc2cccc(C(F)(F)F)c2)C1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H31F3N2O.ClH.H2O/c25-24(26,27)20-3-1-2-16(11-20)4-6-29-7-5-21(15-29)28-22(30)23-12-17-8-18(13-23)10-19(9-17)14-23;;/h1-3,11,17-19,21H,4-10,12-15H2,(H,28,30);1H;1H2/t17?,18?,19?,21-,23?;;/m0../s1
InChIKeyFHWQQNPEZLPNOS-MNWZKOPXSA-N
MW475.00 g/mol
LogP4.25
Rot. Bonds5

About N-[(3S)-1-[2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidin-3-yl]adamantane-1-carboxamide;hydrate;hydrochloride

N-[(3S)-1-[2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidin-3-yl]adamantane-1-carboxamide;hydrate;hydrochloride (PubChem CID 70172047) has the molecular formula C24H34ClF3N2O2 and a molecular weight of 475.00 g/mol. Its IUPAC name is N-[(3S)-1-[2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidin-3-yl]adamantane-1-carboxamide;hydrate;hydrochloride.

Molecular Properties

Compound NameN-[(3S)-1-[2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidin-3-yl]adamantane-1-carboxamide;hydrate;hydrochloride
PubChem CID70172047
Molecular FormulaC24H34ClF3N2O2
Molecular Weight475.00 g/mol
Exact Mass474.23
IUPAC NameN-[(3S)-1-[2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidin-3-yl]adamantane-1-carboxamide;hydrate;hydrochloride
SMILESCl.O.O=C(N[C@H]1CCN(CCc2cccc(C(F)(F)F)c2)C1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H31F3N2O.ClH.H2O/c25-24(26,27)20-3-1-2-16(11-20)4-6-29-7-5-21(15-29)28-22(30)23-12-17-8-18(13-23)10-19(9-17)14-23;;/h1-3,11,17-19,21H,4-10,12-15H2,(H,28,30);1H;1H2/t17?,18?,19?,21-,23?;;/m0../s1
InChIKeyFHWQQNPEZLPNOS-MNWZKOPXSA-N
XLogP4.25
TPSA63.84 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.00
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidin-3-yl]adamantane-1-carboxamide
CID 22888129
N-[(3S)-1-benzylpyrrolidin-3-yl]adamantane-1-carboxamide;N-[(3S)-1-[2-(4-bromophenyl)ethyl]pyrrolidin-3-yl]adamantane-1-carboxamide;N-[(3S)-1-[2-(2-fluorophenyl)ethyl]pyrrolidin-3-yl]adamantane-1-carboxamide;N-[(3S)-1-[2-(3-fluorophenyl)ethyl]pyrrolidin-3-yl]adamantane-1-carboxamide;N-[(3S)-1-(3-phenylpropyl)pyrrolidin-3-yl]adamantane-1-carboxamide;N-[(3S)-1-[2-[2-(trifluoromethyl)phenyl]ethyl]pyrrolidin-3-yl]adamantane-1-carboxamide;N-[(3S)-1-[2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidin-3-yl]adamantane-1-carboxamide
CID 160700469
5-methyl-N-[1-(2-phenylethyl)pyrrolidin-3-yl]-1-azatricyclo[3.3.1.13,7]decane-3-carboxamide
CID 70176418
2-phenyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetamide
CID 10948807
4-[2-[3-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylic acid
CID 67357875
N-methyl-N-[1-(2-phenylethyl)pyrrolidin-3-yl]adamantane-1-carboxamide
CID 18411925
N-[2-oxo-2-[[(3R)-1-[2-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]ethyl]pyrrolidin-3-yl]amino]ethyl]-3-(trifluoromethyl)benzamide
CID 46840540
N-[[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methyl]adamantane-1-carboxamide
CID 42634341
N-[(3S)-1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]adamantane-1-carboxamide
CID 147857261
N-cyclopropyl-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 163345849
N-[(3R)-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-3-yl]-N-methyladamantane-1-carboxamide
CID 59915868
4-[[[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]methyl]benzoic acid
CID 167874854

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidin-3-yl]adamantane-1-carboxamide;hydrate;hydrochloride?
The IUPAC name of N-[(3S)-1-[2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidin-3-yl]adamantane-1-carboxamide;hydrate;hydrochloride (CID 70172047) is N-[(3S)-1-[2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidin-3-yl]adamantane-1-carboxamide;hydrate;hydrochloride.
What is the SMILES notation for N-[(3S)-1-[2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidin-3-yl]adamantane-1-carboxamide;hydrate;hydrochloride?
The canonical SMILES for N-[(3S)-1-[2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidin-3-yl]adamantane-1-carboxamide;hydrate;hydrochloride is Cl.O.O=C(N[C@H]1CCN(CCc2cccc(C(F)(F)F)c2)C1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[(3S)-1-[2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidin-3-yl]adamantane-1-carboxamide;hydrate;hydrochloride?
The InChIKey is FHWQQNPEZLPNOS-MNWZKOPXSA-N. The full InChI is InChI=1S/C24H31F3N2O.ClH.H2O/c25-24(26,27)20-3-1-2-16(11-20)4-6-29-7-5-21(15-29)28-22(30)23-12-17-8-18(13-23)10-19(9-17)14-23;;/h1-3,11,17-19,21H,4-10,12-15H2,(H,28,30);1H;1H2/t17?,18?,19?,21-,23?;;/m0../s1.
What are the key properties of N-[(3S)-1-[2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidin-3-yl]adamantane-1-carboxamide;hydrate;hydrochloride?
N-[(3S)-1-[2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidin-3-yl]adamantane-1-carboxamide;hydrate;hydrochloride has a molecular weight of 475.00 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidin-3-yl]adamantane-1-carboxamide;hydrate;hydrochloride is sourced from PubChem (CID 70172047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).