N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[(3R)-3-methyl-4-[(Z)-2-phenylethenyl]piperidin-1-yl]-1-[2-(1,2,4-triazol-4-yl)cyclopropyl]cyclopentane-1-carboxamide

C33H37F4N5O — CID 142115930

IUPACN-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[(3R)-3-methyl-4-[(Z)-2-phenylethenyl]piperidin-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)CCC1/C=C\c1ccccc1
InChIInChI=1S/C33H37F4N5O/c1-22-19-41(12-10-25(22)8-7-23-5-3-2-4-6-23)28-9-11-32(17-28,29-16-30(29)42-20-39-40-21-42)31(43)38-18-24-13-26(33(35,36)37)15-27(34)14-24/h2-8,13-15,20-22,25,28-30H,9-12,16-19H2,1H3,(H,38,43)/b8-7-/t22-,25?,28?,29?,30?,32?/m0/s1
InChIKeyWMPNBUAJAYRZKF-UTOUSNFPSA-N
MW595.69 g/mol
LogP6.52
Rot. Bonds8

About N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[(3R)-3-methyl-4-[(Z)-2-phenylethenyl]piperidin-1-yl]-1-[2-(1,2,4-triazol-4-yl)cyclopropyl]cyclopentane-1-carboxamide

N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[(3R)-3-methyl-4-[(Z)-2-phenylethenyl]piperidin-1-yl]-1-[2-(1,2,4-triazol-4-yl)cyclopropyl]cyclopentane-1-carboxamide (PubChem CID 142115930) has the molecular formula C33H37F4N5O and a molecular weight of 595.69 g/mol. Its IUPAC name is N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[(3R)-3-methyl-4-[(Z)-2-phenylethenyl]piperidin-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-[(3R)-3-methyl-4-[(Z)-2-phenylethenyl]piperidin-1-yl]-1-[2-(1,2,4-triazol-4-yl)cyclopropyl]cyclopentane-1-carboxamide
PubChem CID142115930
Molecular FormulaC33H37F4N5O
Molecular Weight595.69 g/mol
Exact Mass595.29
IUPAC NameN-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[(3R)-3-methyl-4-[(Z)-2-phenylethenyl]piperidin-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)CCC1/C=C\c1ccccc1
InChIInChI=1S/C33H37F4N5O/c1-22-19-41(12-10-25(22)8-7-23-5-3-2-4-6-23)28-9-11-32(17-28,29-16-30(29)42-20-39-40-21-42)31(43)38-18-24-13-26(33(35,36)37)15-27(34)14-24/h2-8,13-15,20-22,25,28-30H,9-12,16-19H2,1H3,(H,38,43)/b8-7-/t22-,25?,28?,29?,30?,32?/m0/s1
InChIKeyWMPNBUAJAYRZKF-UTOUSNFPSA-N
XLogP6.52
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.69
LogP ≤ 56.52
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-[(3R)-3-methyl-4-[(Z)-2-phenylethenyl]piperidin-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-[(3R)-3-methyl-4-[(Z)-2-phenylethenyl]piperidin-1-yl]-1-[2-(1,2,4-triazol-4-yl)cyclopropyl]cyclopentane-1-carboxamide (CID 142115930) is N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[(3R)-3-methyl-4-[(Z)-2-phenylethenyl]piperidin-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-[(3R)-3-methyl-4-[(Z)-2-phenylethenyl]piperidin-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-[(3R)-3-methyl-4-[(Z)-2-phenylethenyl]piperidin-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)CCC1/C=C\c1ccccc1.
What is the InChIKey of N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[(3R)-3-methyl-4-[(Z)-2-phenylethenyl]piperidin-1-yl]-1-[2-(1,2,4-triazol-4-yl)cyclopropyl]cyclopentane-1-carboxamide?
The InChIKey is WMPNBUAJAYRZKF-UTOUSNFPSA-N. The full InChI is InChI=1S/C33H37F4N5O/c1-22-19-41(12-10-25(22)8-7-23-5-3-2-4-6-23)28-9-11-32(17-28,29-16-30(29)42-20-39-40-21-42)31(43)38-18-24-13-26(33(35,36)37)15-27(34)14-24/h2-8,13-15,20-22,25,28-30H,9-12,16-19H2,1H3,(H,38,43)/b8-7-/t22-,25?,28?,29?,30?,32?/m0/s1.
What are the key properties of N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[(3R)-3-methyl-4-[(Z)-2-phenylethenyl]piperidin-1-yl]-1-[2-(1,2,4-triazol-4-yl)cyclopropyl]cyclopentane-1-carboxamide?
N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[(3R)-3-methyl-4-[(Z)-2-phenylethenyl]piperidin-1-yl]-1-[2-(1,2,4-triazol-4-yl)cyclopropyl]cyclopentane-1-carboxamide has a molecular weight of 595.69 g/mol, XLogP of 6.52, 8 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-[(3R)-3-methyl-4-[(Z)-2-phenylethenyl]piperidin-1-yl]-1-[2-(1,2,4-triazol-4-yl)cyclopropyl]cyclopentane-1-carboxamide is sourced from PubChem (CID 142115930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).