(3S)-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-7-phenylspiro[3.5]nonan-3-amine

C23H25ClF3N — CID 156602637

IUPAC(3S)-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-7-phenylspiro[3.5]nonan-3-amine
SMILESFC(F)(F)c1cc(CN[C@H]2CCC23CCC(c2ccccc2)CC3)ccc1Cl
InChIInChI=1S/C23H25ClF3N/c24-20-7-6-16(14-19(20)23(25,26)27)15-28-21-10-13-22(21)11-8-18(9-12-22)17-4-2-1-3-5-17/h1-7,14,18,21,28H,8-13,15H2/t18?,21-,22?/m0/s1
InChIKeyMWWMZLKKNPPTKW-QUENFVSXSA-N
MW407.91 g/mol
LogP6.95
Rot. Bonds4

About (3S)-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-7-phenylspiro[3.5]nonan-3-amine

(3S)-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-7-phenylspiro[3.5]nonan-3-amine (PubChem CID 156602637) has the molecular formula C23H25ClF3N and a molecular weight of 407.91 g/mol. Its IUPAC name is (3S)-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-7-phenylspiro[3.5]nonan-3-amine.

Molecular Properties

Compound Name(3S)-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-7-phenylspiro[3.5]nonan-3-amine
PubChem CID156602637
Molecular FormulaC23H25ClF3N
Molecular Weight407.91 g/mol
Exact Mass407.16
IUPAC Name(3S)-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-7-phenylspiro[3.5]nonan-3-amine
SMILESFC(F)(F)c1cc(CN[C@H]2CCC23CCC(c2ccccc2)CC3)ccc1Cl
InChIInChI=1S/C23H25ClF3N/c24-20-7-6-16(14-19(20)23(25,26)27)15-28-21-10-13-22(21)11-8-18(9-12-22)17-4-2-1-3-5-17/h1-7,14,18,21,28H,8-13,15H2/t18?,21-,22?/m0/s1
InChIKeyMWWMZLKKNPPTKW-QUENFVSXSA-N
XLogP6.95
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.91
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-7-phenylspiro[3.5]nonan-3-amine?
The IUPAC name of (3S)-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-7-phenylspiro[3.5]nonan-3-amine (CID 156602637) is (3S)-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-7-phenylspiro[3.5]nonan-3-amine.
What is the SMILES notation for (3S)-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-7-phenylspiro[3.5]nonan-3-amine?
The canonical SMILES for (3S)-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-7-phenylspiro[3.5]nonan-3-amine is FC(F)(F)c1cc(CN[C@H]2CCC23CCC(c2ccccc2)CC3)ccc1Cl.
What is the InChIKey of (3S)-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-7-phenylspiro[3.5]nonan-3-amine?
The InChIKey is MWWMZLKKNPPTKW-QUENFVSXSA-N. The full InChI is InChI=1S/C23H25ClF3N/c24-20-7-6-16(14-19(20)23(25,26)27)15-28-21-10-13-22(21)11-8-18(9-12-22)17-4-2-1-3-5-17/h1-7,14,18,21,28H,8-13,15H2/t18?,21-,22?/m0/s1.
What are the key properties of (3S)-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-7-phenylspiro[3.5]nonan-3-amine?
(3S)-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-7-phenylspiro[3.5]nonan-3-amine has a molecular weight of 407.91 g/mol, XLogP of 6.95, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-7-phenylspiro[3.5]nonan-3-amine is sourced from PubChem (CID 156602637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).