1-(aminomethyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(4-fluorophenyl)piperidin-1-yl]cyclopentane-1-carboxamide

C27H30F7N3O — CID 59049919

IUPAC1-(aminomethyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(4-fluorophenyl)piperidin-1-yl]cyclopentane-1-carboxamide
SMILESNCC1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCC(N2CCC(c3ccc(F)cc3)CC2)C1
InChIInChI=1S/C27H30F7N3O/c28-22-3-1-18(2-4-22)19-6-9-37(10-7-19)23-5-8-25(14-23,16-35)24(38)36-15-17-11-20(26(29,30)31)13-21(12-17)27(32,33)34/h1-4,11-13,19,23H,5-10,14-16,35H2,(H,36,38)
InChIKeyFIBPTSRKRKEISE-UHFFFAOYSA-N
MW545.54 g/mol
LogP5.86
Rot. Bonds6

About 1-(aminomethyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(4-fluorophenyl)piperidin-1-yl]cyclopentane-1-carboxamide

1-(aminomethyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(4-fluorophenyl)piperidin-1-yl]cyclopentane-1-carboxamide (PubChem CID 59049919) has the molecular formula C27H30F7N3O and a molecular weight of 545.54 g/mol. Its IUPAC name is 1-(aminomethyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(4-fluorophenyl)piperidin-1-yl]cyclopentane-1-carboxamide.

Molecular Properties

Compound Name1-(aminomethyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(4-fluorophenyl)piperidin-1-yl]cyclopentane-1-carboxamide
PubChem CID59049919
Molecular FormulaC27H30F7N3O
Molecular Weight545.54 g/mol
Exact Mass545.23
IUPAC Name1-(aminomethyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(4-fluorophenyl)piperidin-1-yl]cyclopentane-1-carboxamide
SMILESNCC1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCC(N2CCC(c3ccc(F)cc3)CC2)C1
InChIInChI=1S/C27H30F7N3O/c28-22-3-1-18(2-4-22)19-6-9-37(10-7-19)23-5-8-25(14-23,16-35)24(38)36-15-17-11-20(26(29,30)31)13-21(12-17)27(32,33)34/h1-4,11-13,19,23H,5-10,14-16,35H2,(H,36,38)
InChIKeyFIBPTSRKRKEISE-UHFFFAOYSA-N
XLogP5.86
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.54
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(aminomethyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(4-fluorophenyl)piperidin-1-yl]cyclopentane-1-carboxamide?
The IUPAC name of 1-(aminomethyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(4-fluorophenyl)piperidin-1-yl]cyclopentane-1-carboxamide (CID 59049919) is 1-(aminomethyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(4-fluorophenyl)piperidin-1-yl]cyclopentane-1-carboxamide.
What is the SMILES notation for 1-(aminomethyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(4-fluorophenyl)piperidin-1-yl]cyclopentane-1-carboxamide?
The canonical SMILES for 1-(aminomethyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(4-fluorophenyl)piperidin-1-yl]cyclopentane-1-carboxamide is NCC1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCC(N2CCC(c3ccc(F)cc3)CC2)C1.
What is the InChIKey of 1-(aminomethyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(4-fluorophenyl)piperidin-1-yl]cyclopentane-1-carboxamide?
The InChIKey is FIBPTSRKRKEISE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F7N3O/c28-22-3-1-18(2-4-22)19-6-9-37(10-7-19)23-5-8-25(14-23,16-35)24(38)36-15-17-11-20(26(29,30)31)13-21(12-17)27(32,33)34/h1-4,11-13,19,23H,5-10,14-16,35H2,(H,36,38).
What are the key properties of 1-(aminomethyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(4-fluorophenyl)piperidin-1-yl]cyclopentane-1-carboxamide?
1-(aminomethyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(4-fluorophenyl)piperidin-1-yl]cyclopentane-1-carboxamide has a molecular weight of 545.54 g/mol, XLogP of 5.86, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(aminomethyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(4-fluorophenyl)piperidin-1-yl]cyclopentane-1-carboxamide is sourced from PubChem (CID 59049919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).