trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopentylamino)-1-propan-2-ylcyclopentane-1-carboxamide

C23H30F6N2O — CID 44573411

IUPACtrans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopentylamino)-1-propan-2-ylcyclopentane-1-carboxamide
SMILESCC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](NC2CCCC2)C1
InChIInChI=1S/C23H30F6N2O/c1-14(2)21(8-7-19(12-21)31-18-5-3-4-6-18)20(32)30-13-15-9-16(22(24,25)26)11-17(10-15)23(27,28)29/h9-11,14,18-19,31H,3-8,12-13H2,1-2H3,(H,30,32)/t19-,21+/m1/s1
InChIKeyLNEPKEKPCNDFBQ-CTNGQTDRSA-N
MW464.49 g/mol
LogP6.07
Rot. Bonds6

About trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopentylamino)-1-propan-2-ylcyclopentane-1-carboxamide

trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopentylamino)-1-propan-2-ylcyclopentane-1-carboxamide (PubChem CID 44573411) has the molecular formula C23H30F6N2O and a molecular weight of 464.49 g/mol. Its IUPAC name is trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopentylamino)-1-propan-2-ylcyclopentane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopentylamino)-1-propan-2-ylcyclopentane-1-carboxamide
PubChem CID44573411
Molecular FormulaC23H30F6N2O
Molecular Weight464.49 g/mol
Exact Mass464.23
IUPAC Nametrans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopentylamino)-1-propan-2-ylcyclopentane-1-carboxamide
SMILESCC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](NC2CCCC2)C1
InChIInChI=1S/C23H30F6N2O/c1-14(2)21(8-7-19(12-21)31-18-5-3-4-6-18)20(32)30-13-15-9-16(22(24,25)26)11-17(10-15)23(27,28)29/h9-11,14,18-19,31H,3-8,12-13H2,1-2H3,(H,30,32)/t19-,21+/m1/s1
InChIKeyLNEPKEKPCNDFBQ-CTNGQTDRSA-N
XLogP6.07
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.49
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopentylamino)-1-propan-2-ylcyclopentane-1-carboxamide?
The IUPAC name of trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopentylamino)-1-propan-2-ylcyclopentane-1-carboxamide (CID 44573411) is trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopentylamino)-1-propan-2-ylcyclopentane-1-carboxamide.
What is the SMILES notation for trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopentylamino)-1-propan-2-ylcyclopentane-1-carboxamide?
The canonical SMILES for trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopentylamino)-1-propan-2-ylcyclopentane-1-carboxamide is CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](NC2CCCC2)C1.
What is the InChIKey of trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopentylamino)-1-propan-2-ylcyclopentane-1-carboxamide?
The InChIKey is LNEPKEKPCNDFBQ-CTNGQTDRSA-N. The full InChI is InChI=1S/C23H30F6N2O/c1-14(2)21(8-7-19(12-21)31-18-5-3-4-6-18)20(32)30-13-15-9-16(22(24,25)26)11-17(10-15)23(27,28)29/h9-11,14,18-19,31H,3-8,12-13H2,1-2H3,(H,30,32)/t19-,21+/m1/s1.
What are the key properties of trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopentylamino)-1-propan-2-ylcyclopentane-1-carboxamide?
trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopentylamino)-1-propan-2-ylcyclopentane-1-carboxamide has a molecular weight of 464.49 g/mol, XLogP of 6.07, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopentylamino)-1-propan-2-ylcyclopentane-1-carboxamide is sourced from PubChem (CID 44573411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).