1-[2-[(ethylcarbamoylamino)methyl]cyclopropyl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[3-methyl-4-[(1Z,4Z,6Z)-nona-1,4,6-trien-8-ynyl]piperidin-1-yl]cyclopentane-1-carboxamide

C36H46F4N4O2 — CID 142115879

IUPAC1-[2-[(ethylcarbamoylamino)methyl]cyclopropyl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[3-methyl-4-[(1Z,4Z,6Z)-nona-1,4,6-trien-8-ynyl]piperidin-1-yl]cyclopentane-1-carboxamide
SMILESC#C/C=C\C=C/C/C=C\C1CCN(C2CCC(C(=O)NCc3cc(F)cc(C(F)(F)F)c3)(C3CC3CNC(=O)NCC)C2)CC1C
InChIInChI=1S/C36H46F4N4O2/c1-4-6-7-8-9-10-11-12-27-14-16-44(24-25(27)3)31-13-15-35(21-31,32-19-28(32)23-43-34(46)41-5-2)33(45)42-22-26-17-29(36(38,39)40)20-30(37)18-26/h1,6-9,11-12,17-18,20,25,27-28,31-32H,5,10,13-16,19,21-24H2,2-3H3,(H,42,45)(H2,41,43,46)/b7-6-,9-8-,12-11-
InChIKeyJUDCHGRWYZCRBG-SLGZOPHFSA-N
MW642.78 g/mol
LogP6.60
Rot. Bonds12

About 1-[2-[(ethylcarbamoylamino)methyl]cyclopropyl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[3-methyl-4-[(1Z,4Z,6Z)-nona-1,4,6-trien-8-ynyl]piperidin-1-yl]cyclopentane-1-carboxamide

1-[2-[(ethylcarbamoylamino)methyl]cyclopropyl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[3-methyl-4-[(1Z,4Z,6Z)-nona-1,4,6-trien-8-ynyl]piperidin-1-yl]cyclopentane-1-carboxamide (PubChem CID 142115879) has the molecular formula C36H46F4N4O2 and a molecular weight of 642.78 g/mol. Its IUPAC name is 1-[2-[(ethylcarbamoylamino)methyl]cyclopropyl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[3-methyl-4-[(1Z,4Z,6Z)-nona-1,4,6-trien-8-ynyl]piperidin-1-yl]cyclopentane-1-carboxamide.

Molecular Properties

Compound Name1-[2-[(ethylcarbamoylamino)methyl]cyclopropyl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[3-methyl-4-[(1Z,4Z,6Z)-nona-1,4,6-trien-8-ynyl]piperidin-1-yl]cyclopentane-1-carboxamide
PubChem CID142115879
Molecular FormulaC36H46F4N4O2
Molecular Weight642.78 g/mol
Exact Mass642.36
IUPAC Name1-[2-[(ethylcarbamoylamino)methyl]cyclopropyl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[3-methyl-4-[(1Z,4Z,6Z)-nona-1,4,6-trien-8-ynyl]piperidin-1-yl]cyclopentane-1-carboxamide
SMILESC#C/C=C\C=C/C/C=C\C1CCN(C2CCC(C(=O)NCc3cc(F)cc(C(F)(F)F)c3)(C3CC3CNC(=O)NCC)C2)CC1C
InChIInChI=1S/C36H46F4N4O2/c1-4-6-7-8-9-10-11-12-27-14-16-44(24-25(27)3)31-13-15-35(21-31,32-19-28(32)23-43-34(46)41-5-2)33(45)42-22-26-17-29(36(38,39)40)20-30(37)18-26/h1,6-9,11-12,17-18,20,25,27-28,31-32H,5,10,13-16,19,21-24H2,2-3H3,(H,42,45)(H2,41,43,46)/b7-6-,9-8-,12-11-
InChIKeyJUDCHGRWYZCRBG-SLGZOPHFSA-N
XLogP6.60
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.78
LogP ≤ 56.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-(aminomethyl)cyclopropyl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[(1R,3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentane-1-carboxamide
CID 59050031
3-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-[2-(methylcarbamoyl)cyclopropyl]cyclopentane-1-carboxamide
CID 59049897
2-[1-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]-3-[(1R,3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]cyclopropane-1-carboxylic acid
CID 59050040
3-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopropyl]cyclopentane-1-carboxamide
CID 59049896
1-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[(1R,3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentane-1-carboxamide
CID 59049893
3-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-[2-(1H-1,2,4-triazol-5-yl)cyclopropyl]cyclopentane-1-carboxamide;hydrochloride
CID 162314325
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3-methyl-4-pyrazol-1-ylpiperidin-1-yl)-1-propan-2-ylcyclopentane-1-carboxamide
CID 10076068
tert-butyl N-[4-[3-(azepan-1-yl)-1-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]cyclopentyl]-1,3-thiazol-2-yl]carbamate
CID 58691156
N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1-ethyl-3-[(4S)-3-methyl-4-[(Z)-2-phenylethenyl]piperidin-1-yl]cyclopentane-1-carboxamide;ethane
CID 142115931
1-(2-acetamidopropan-2-yl)-3-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]cyclopentane-1-carboxamide
CID 59888783
cis-(1S,3R)-1-(2-acetamidopropan-2-yl)-3-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]cyclopentane-1-carboxamide
CID 59050027
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[1-(cyclopropylmethyl)-3-[3-methyl-4-[(Z)-2-phenylethenyl]piperidin-1-yl]cyclopentyl]ethenamine
CID 142115975

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(ethylcarbamoylamino)methyl]cyclopropyl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[3-methyl-4-[(1Z,4Z,6Z)-nona-1,4,6-trien-8-ynyl]piperidin-1-yl]cyclopentane-1-carboxamide?
The IUPAC name of 1-[2-[(ethylcarbamoylamino)methyl]cyclopropyl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[3-methyl-4-[(1Z,4Z,6Z)-nona-1,4,6-trien-8-ynyl]piperidin-1-yl]cyclopentane-1-carboxamide (CID 142115879) is 1-[2-[(ethylcarbamoylamino)methyl]cyclopropyl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[3-methyl-4-[(1Z,4Z,6Z)-nona-1,4,6-trien-8-ynyl]piperidin-1-yl]cyclopentane-1-carboxamide.
What is the SMILES notation for 1-[2-[(ethylcarbamoylamino)methyl]cyclopropyl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[3-methyl-4-[(1Z,4Z,6Z)-nona-1,4,6-trien-8-ynyl]piperidin-1-yl]cyclopentane-1-carboxamide?
The canonical SMILES for 1-[2-[(ethylcarbamoylamino)methyl]cyclopropyl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[3-methyl-4-[(1Z,4Z,6Z)-nona-1,4,6-trien-8-ynyl]piperidin-1-yl]cyclopentane-1-carboxamide is C#C/C=C\C=C/C/C=C\C1CCN(C2CCC(C(=O)NCc3cc(F)cc(C(F)(F)F)c3)(C3CC3CNC(=O)NCC)C2)CC1C.
What is the InChIKey of 1-[2-[(ethylcarbamoylamino)methyl]cyclopropyl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[3-methyl-4-[(1Z,4Z,6Z)-nona-1,4,6-trien-8-ynyl]piperidin-1-yl]cyclopentane-1-carboxamide?
The InChIKey is JUDCHGRWYZCRBG-SLGZOPHFSA-N. The full InChI is InChI=1S/C36H46F4N4O2/c1-4-6-7-8-9-10-11-12-27-14-16-44(24-25(27)3)31-13-15-35(21-31,32-19-28(32)23-43-34(46)41-5-2)33(45)42-22-26-17-29(36(38,39)40)20-30(37)18-26/h1,6-9,11-12,17-18,20,25,27-28,31-32H,5,10,13-16,19,21-24H2,2-3H3,(H,42,45)(H2,41,43,46)/b7-6-,9-8-,12-11-.
What are the key properties of 1-[2-[(ethylcarbamoylamino)methyl]cyclopropyl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[3-methyl-4-[(1Z,4Z,6Z)-nona-1,4,6-trien-8-ynyl]piperidin-1-yl]cyclopentane-1-carboxamide?
1-[2-[(ethylcarbamoylamino)methyl]cyclopropyl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[3-methyl-4-[(1Z,4Z,6Z)-nona-1,4,6-trien-8-ynyl]piperidin-1-yl]cyclopentane-1-carboxamide has a molecular weight of 642.78 g/mol, XLogP of 6.60, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(ethylcarbamoylamino)methyl]cyclopropyl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[3-methyl-4-[(1Z,4Z,6Z)-nona-1,4,6-trien-8-ynyl]piperidin-1-yl]cyclopentane-1-carboxamide is sourced from PubChem (CID 142115879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).