N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[(1R,3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]-1-[2-(1,2,4-triazol-4-yl)cyclopropyl]cyclopentane-1-carboxamide

C33H35F4N5O — CID 59049886

IUPACN-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[(1R,3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]-1-[2-(1,2,4-triazol-4-yl)cyclopropyl]cyclopentane-1-carboxamide
SMILESC[C@H]1CN(C2CCC(C(=O)NCc3cc(F)cc(C(F)(F)F)c3)(C3CC3n3cnnc3)C2)CC[C@@]12C=Cc1ccccc12
InChIInChI=1S/C33H35F4N5O/c1-21-18-41(11-10-31(21)8-6-23-4-2-3-5-27(23)31)26-7-9-32(16-26,28-15-29(28)42-19-39-40-20-42)30(43)38-17-22-12-24(33(35,36)37)14-25(34)13-22/h2-6,8,12-14,19-21,26,28-29H,7,9-11,15-18H2,1H3,(H,38,43)/t21-,26?,28?,29?,31-,32?/m0/s1
InChIKeyKTLVMFZMGYKBKZ-YKOJNBORSA-N
MW593.67 g/mol
LogP6.16
Rot. Bonds6

About N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[(1R,3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]-1-[2-(1,2,4-triazol-4-yl)cyclopropyl]cyclopentane-1-carboxamide

N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[(1R,3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]-1-[2-(1,2,4-triazol-4-yl)cyclopropyl]cyclopentane-1-carboxamide (PubChem CID 59049886) has the molecular formula C33H35F4N5O and a molecular weight of 593.67 g/mol. Its IUPAC name is N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[(1R,3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]-1-[2-(1,2,4-triazol-4-yl)cyclopropyl]cyclopentane-1-carboxamide.

Molecular Properties

Compound NameN-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[(1R,3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]-1-[2-(1,2,4-triazol-4-yl)cyclopropyl]cyclopentane-1-carboxamide
PubChem CID59049886
Molecular FormulaC33H35F4N5O
Molecular Weight593.67 g/mol
Exact Mass593.28
IUPAC NameN-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[(1R,3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]-1-[2-(1,2,4-triazol-4-yl)cyclopropyl]cyclopentane-1-carboxamide
SMILESC[C@H]1CN(C2CCC(C(=O)NCc3cc(F)cc(C(F)(F)F)c3)(C3CC3n3cnnc3)C2)CC[C@@]12C=Cc1ccccc12
InChIInChI=1S/C33H35F4N5O/c1-21-18-41(11-10-31(21)8-6-23-4-2-3-5-27(23)31)26-7-9-32(16-26,28-15-29(28)42-19-39-40-20-42)30(43)38-17-22-12-24(33(35,36)37)14-25(34)13-22/h2-6,8,12-14,19-21,26,28-29H,7,9-11,15-18H2,1H3,(H,38,43)/t21-,26?,28?,29?,31-,32?/m0/s1
InChIKeyKTLVMFZMGYKBKZ-YKOJNBORSA-N
XLogP6.16
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.67
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[(1R,3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]-1-[2-(1,2,4-triazol-4-yl)cyclopropyl]cyclopentane-1-carboxamide?
The IUPAC name of N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[(1R,3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]-1-[2-(1,2,4-triazol-4-yl)cyclopropyl]cyclopentane-1-carboxamide (CID 59049886) is N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[(1R,3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]-1-[2-(1,2,4-triazol-4-yl)cyclopropyl]cyclopentane-1-carboxamide.
What is the SMILES notation for N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[(1R,3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]-1-[2-(1,2,4-triazol-4-yl)cyclopropyl]cyclopentane-1-carboxamide?
The canonical SMILES for N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[(1R,3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]-1-[2-(1,2,4-triazol-4-yl)cyclopropyl]cyclopentane-1-carboxamide is C[C@H]1CN(C2CCC(C(=O)NCc3cc(F)cc(C(F)(F)F)c3)(C3CC3n3cnnc3)C2)CC[C@@]12C=Cc1ccccc12.
What is the InChIKey of N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[(1R,3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]-1-[2-(1,2,4-triazol-4-yl)cyclopropyl]cyclopentane-1-carboxamide?
The InChIKey is KTLVMFZMGYKBKZ-YKOJNBORSA-N. The full InChI is InChI=1S/C33H35F4N5O/c1-21-18-41(11-10-31(21)8-6-23-4-2-3-5-27(23)31)26-7-9-32(16-26,28-15-29(28)42-19-39-40-20-42)30(43)38-17-22-12-24(33(35,36)37)14-25(34)13-22/h2-6,8,12-14,19-21,26,28-29H,7,9-11,15-18H2,1H3,(H,38,43)/t21-,26?,28?,29?,31-,32?/m0/s1.
What are the key properties of N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[(1R,3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]-1-[2-(1,2,4-triazol-4-yl)cyclopropyl]cyclopentane-1-carboxamide?
N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[(1R,3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]-1-[2-(1,2,4-triazol-4-yl)cyclopropyl]cyclopentane-1-carboxamide has a molecular weight of 593.67 g/mol, XLogP of 6.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[(1R,3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]-1-[2-(1,2,4-triazol-4-yl)cyclopropyl]cyclopentane-1-carboxamide is sourced from PubChem (CID 59049886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).