N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[methyl(oxan-4-yl)amino]-1-piperidin-4-ylcyclopentane-1-carboxamide

C26H35F6N3O2 — CID 10369894

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[methyl(oxan-4-yl)amino]-1-piperidin-4-ylcyclopentane-1-carboxamide
SMILESCN(C1CCOCC1)C1CCC(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(C2CCNCC2)C1
InChIInChI=1S/C26H35F6N3O2/c1-35(21-5-10-37-11-6-21)22-2-7-24(15-22,18-3-8-33-9-4-18)23(36)34-16-17-12-19(25(27,28)29)14-20(13-17)26(30,31)32/h12-14,18,21-22,33H,2-11,15-16H2,1H3,(H,34,36)
InChIKeyIPDMVGTVBSMUMR-UHFFFAOYSA-N
MW535.57 g/mol
LogP4.99
Rot. Bonds6

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[methyl(oxan-4-yl)amino]-1-piperidin-4-ylcyclopentane-1-carboxamide

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[methyl(oxan-4-yl)amino]-1-piperidin-4-ylcyclopentane-1-carboxamide (PubChem CID 10369894) has the molecular formula C26H35F6N3O2 and a molecular weight of 535.57 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[methyl(oxan-4-yl)amino]-1-piperidin-4-ylcyclopentane-1-carboxamide.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[methyl(oxan-4-yl)amino]-1-piperidin-4-ylcyclopentane-1-carboxamide
PubChem CID10369894
Molecular FormulaC26H35F6N3O2
Molecular Weight535.57 g/mol
Exact Mass535.26
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[methyl(oxan-4-yl)amino]-1-piperidin-4-ylcyclopentane-1-carboxamide
SMILESCN(C1CCOCC1)C1CCC(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(C2CCNCC2)C1
InChIInChI=1S/C26H35F6N3O2/c1-35(21-5-10-37-11-6-21)22-2-7-24(15-22,18-3-8-33-9-4-18)23(36)34-16-17-12-19(25(27,28)29)14-20(13-17)26(30,31)32/h12-14,18,21-22,33H,2-11,15-16H2,1H3,(H,34,36)
InChIKeyIPDMVGTVBSMUMR-UHFFFAOYSA-N
XLogP4.99
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.57
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[methyl(oxan-4-yl)amino]-1-piperidin-4-ylcyclopentane-1-carboxamide?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[methyl(oxan-4-yl)amino]-1-piperidin-4-ylcyclopentane-1-carboxamide (CID 10369894) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[methyl(oxan-4-yl)amino]-1-piperidin-4-ylcyclopentane-1-carboxamide.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[methyl(oxan-4-yl)amino]-1-piperidin-4-ylcyclopentane-1-carboxamide?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[methyl(oxan-4-yl)amino]-1-piperidin-4-ylcyclopentane-1-carboxamide is CN(C1CCOCC1)C1CCC(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(C2CCNCC2)C1.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[methyl(oxan-4-yl)amino]-1-piperidin-4-ylcyclopentane-1-carboxamide?
The InChIKey is IPDMVGTVBSMUMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35F6N3O2/c1-35(21-5-10-37-11-6-21)22-2-7-24(15-22,18-3-8-33-9-4-18)23(36)34-16-17-12-19(25(27,28)29)14-20(13-17)26(30,31)32/h12-14,18,21-22,33H,2-11,15-16H2,1H3,(H,34,36).
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[methyl(oxan-4-yl)amino]-1-piperidin-4-ylcyclopentane-1-carboxamide?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[methyl(oxan-4-yl)amino]-1-piperidin-4-ylcyclopentane-1-carboxamide has a molecular weight of 535.57 g/mol, XLogP of 4.99, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[methyl(oxan-4-yl)amino]-1-piperidin-4-ylcyclopentane-1-carboxamide is sourced from PubChem (CID 10369894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).