(1S,2S)-N-[2-chloro-4-(trifluoromethyl)phenyl]-1-phenylspiro[2.4]heptane-2-carboxamide

C21H19ClF3NO — CID 86709744

IUPAC(1S,2S)-N-[2-chloro-4-(trifluoromethyl)phenyl]-1-phenylspiro[2.4]heptane-2-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1Cl)[C@H]1[C@H](c2ccccc2)C12CCCC2
InChIInChI=1S/C21H19ClF3NO/c22-15-12-14(21(23,24)25)8-9-16(15)26-19(27)18-17(13-6-2-1-3-7-13)20(18)10-4-5-11-20/h1-3,6-9,12,17-18H,4-5,10-11H2,(H,26,27)/t17-,18+/m0/s1
InChIKeyNZOQNRPXCWMGMZ-ZWKOTPCHSA-N
MW393.84 g/mol
LogP6.27
Rot. Bonds3

About (1S,2S)-N-[2-chloro-4-(trifluoromethyl)phenyl]-1-phenylspiro[2.4]heptane-2-carboxamide

(1S,2S)-N-[2-chloro-4-(trifluoromethyl)phenyl]-1-phenylspiro[2.4]heptane-2-carboxamide (PubChem CID 86709744) has the molecular formula C21H19ClF3NO and a molecular weight of 393.84 g/mol. Its IUPAC name is (1S,2S)-N-[2-chloro-4-(trifluoromethyl)phenyl]-1-phenylspiro[2.4]heptane-2-carboxamide.

Molecular Properties

Compound Name(1S,2S)-N-[2-chloro-4-(trifluoromethyl)phenyl]-1-phenylspiro[2.4]heptane-2-carboxamide
PubChem CID86709744
Molecular FormulaC21H19ClF3NO
Molecular Weight393.84 g/mol
Exact Mass393.11
IUPAC Name(1S,2S)-N-[2-chloro-4-(trifluoromethyl)phenyl]-1-phenylspiro[2.4]heptane-2-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1Cl)[C@H]1[C@H](c2ccccc2)C12CCCC2
InChIInChI=1S/C21H19ClF3NO/c22-15-12-14(21(23,24)25)8-9-16(15)26-19(27)18-17(13-6-2-1-3-7-13)20(18)10-4-5-11-20/h1-3,6-9,12,17-18H,4-5,10-11H2,(H,26,27)/t17-,18+/m0/s1
InChIKeyNZOQNRPXCWMGMZ-ZWKOTPCHSA-N
XLogP6.27
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.84
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 60941371
1-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoylamino]cyclopropane-1-carboxylic acid
CID 65464806
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-phenylacetamide
CID 17102273
(1S,2R,3R,4S)-1,4,5,6,7,7-hexachloro-3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98527752
N-[[2-chloro-4-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 17100502
cis-(1S,2R)-2-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 819921
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-iodoacetamide
CID 166140537
trans-(1S,3S)-2,2-dichloro-3-phenyl-N-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 2177123
N-[2-chloro-4-(trifluoromethyl)phenyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
CID 80598660
2-amino-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide
CID 43707397
[1-[[2-chloro-4-(trifluoromethyl)anilino]methyl]cyclohexyl]methanol
CID 81400977
N-[2-chloro-5-(trifluoromethyl)phenyl]-1-phenylpiperidine-4-carboxamide
CID 17152284

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-N-[2-chloro-4-(trifluoromethyl)phenyl]-1-phenylspiro[2.4]heptane-2-carboxamide?
The IUPAC name of (1S,2S)-N-[2-chloro-4-(trifluoromethyl)phenyl]-1-phenylspiro[2.4]heptane-2-carboxamide (CID 86709744) is (1S,2S)-N-[2-chloro-4-(trifluoromethyl)phenyl]-1-phenylspiro[2.4]heptane-2-carboxamide.
What is the SMILES notation for (1S,2S)-N-[2-chloro-4-(trifluoromethyl)phenyl]-1-phenylspiro[2.4]heptane-2-carboxamide?
The canonical SMILES for (1S,2S)-N-[2-chloro-4-(trifluoromethyl)phenyl]-1-phenylspiro[2.4]heptane-2-carboxamide is O=C(Nc1ccc(C(F)(F)F)cc1Cl)[C@H]1[C@H](c2ccccc2)C12CCCC2.
What is the InChIKey of (1S,2S)-N-[2-chloro-4-(trifluoromethyl)phenyl]-1-phenylspiro[2.4]heptane-2-carboxamide?
The InChIKey is NZOQNRPXCWMGMZ-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H19ClF3NO/c22-15-12-14(21(23,24)25)8-9-16(15)26-19(27)18-17(13-6-2-1-3-7-13)20(18)10-4-5-11-20/h1-3,6-9,12,17-18H,4-5,10-11H2,(H,26,27)/t17-,18+/m0/s1.
What are the key properties of (1S,2S)-N-[2-chloro-4-(trifluoromethyl)phenyl]-1-phenylspiro[2.4]heptane-2-carboxamide?
(1S,2S)-N-[2-chloro-4-(trifluoromethyl)phenyl]-1-phenylspiro[2.4]heptane-2-carboxamide has a molecular weight of 393.84 g/mol, XLogP of 6.27, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-N-[2-chloro-4-(trifluoromethyl)phenyl]-1-phenylspiro[2.4]heptane-2-carboxamide is sourced from PubChem (CID 86709744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).