ethyl 1-[3-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-3-propan-2-ylcyclopentyl]piperidine-3-carboxylate

C26H34F6N2O3 — CID 59050063

IUPACethyl 1-[3-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-3-propan-2-ylcyclopentyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C2CCC(C(=O)NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(C)C)C2)C1
InChIInChI=1S/C26H34F6N2O3/c1-4-37-22(35)18-6-5-9-34(15-18)21-7-8-24(13-21,16(2)3)23(36)33-14-17-10-19(25(27,28)29)12-20(11-17)26(30,31)32/h10-12,16,18,21H,4-9,13-15H2,1-3H3,(H,33,36)
InChIKeyXMHUBNHCYDJXPZ-UHFFFAOYSA-N
MW536.56 g/mol
LogP5.81
Rot. Bonds7

About ethyl 1-[3-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-3-propan-2-ylcyclopentyl]piperidine-3-carboxylate

ethyl 1-[3-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-3-propan-2-ylcyclopentyl]piperidine-3-carboxylate (PubChem CID 59050063) has the molecular formula C26H34F6N2O3 and a molecular weight of 536.56 g/mol. Its IUPAC name is ethyl 1-[3-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-3-propan-2-ylcyclopentyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-3-propan-2-ylcyclopentyl]piperidine-3-carboxylate
PubChem CID59050063
Molecular FormulaC26H34F6N2O3
Molecular Weight536.56 g/mol
Exact Mass536.25
IUPAC Nameethyl 1-[3-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-3-propan-2-ylcyclopentyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C2CCC(C(=O)NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(C)C)C2)C1
InChIInChI=1S/C26H34F6N2O3/c1-4-37-22(35)18-6-5-9-34(15-18)21-7-8-24(13-21,16(2)3)23(36)33-14-17-10-19(25(27,28)29)12-20(11-17)26(30,31)32/h10-12,16,18,21H,4-9,13-15H2,1-3H3,(H,33,36)
InChIKeyXMHUBNHCYDJXPZ-UHFFFAOYSA-N
XLogP5.81
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.56
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3R)-3-methyl-4-phenylpiperidin-1-yl]-1-propan-2-ylcyclopentane-1-carboxamide
CID 59050109
ethyl 1-[(1R,3S)-3-propan-2-yl-3-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopentyl]piperidine-3-carboxylate
CID 24986028
trans-(1S,3R)-3-[4-(2-amino-1,3-thiazol-5-yl)piperidin-1-yl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-ylcyclopentane-1-carboxamide
CID 10053587
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3-methyl-4-pyrazol-1-ylpiperidin-1-yl)-1-propan-2-ylcyclopentane-1-carboxamide
CID 10076068
3-(4-fluoro-4-phenylpiperidin-1-yl)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-propan-2-ylcyclopentane-1-carboxamide
CID 59049928
trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(piperidin-3-ylamino)-1-propan-2-ylcyclopentane-1-carboxamide
CID 58654191
trans-(1S,3R)-3-[4-(2-acetamido-1,3-thiazol-4-yl)piperidin-1-yl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-ylcyclopentane-1-carboxamide
CID 10326302
benzyl N-[5-[1-[(1R,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-3-propan-2-ylcyclopentyl]piperidin-4-yl]-1,3-thiazol-2-yl]carbamate
CID 10101202
ethyl 1-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]piperidine-3-carboxylate
CID 3792100
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(4-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentane-1-carboxamide
CID 10028696
trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-yl-3-[(3,4,5-trimethoxyphenyl)methylamino]cyclopentane-1-carboxamide
CID 11490080
ethyl 1-[N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993238

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-3-propan-2-ylcyclopentyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[3-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-3-propan-2-ylcyclopentyl]piperidine-3-carboxylate (CID 59050063) is ethyl 1-[3-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-3-propan-2-ylcyclopentyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[3-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-3-propan-2-ylcyclopentyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[3-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-3-propan-2-ylcyclopentyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C2CCC(C(=O)NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(C)C)C2)C1.
What is the InChIKey of ethyl 1-[3-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-3-propan-2-ylcyclopentyl]piperidine-3-carboxylate?
The InChIKey is XMHUBNHCYDJXPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F6N2O3/c1-4-37-22(35)18-6-5-9-34(15-18)21-7-8-24(13-21,16(2)3)23(36)33-14-17-10-19(25(27,28)29)12-20(11-17)26(30,31)32/h10-12,16,18,21H,4-9,13-15H2,1-3H3,(H,33,36).
What are the key properties of ethyl 1-[3-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-3-propan-2-ylcyclopentyl]piperidine-3-carboxylate?
ethyl 1-[3-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-3-propan-2-ylcyclopentyl]piperidine-3-carboxylate has a molecular weight of 536.56 g/mol, XLogP of 5.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-3-propan-2-ylcyclopentyl]piperidine-3-carboxylate is sourced from PubChem (CID 59050063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).