1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-[4-(ethylcarbamoylamino)cyclohexanecarbonyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea

C31H36F7N5O3 — CID 123244021

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-[4-(ethylcarbamoylamino)cyclohexanecarbonyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea
SMILESCCNC(=O)NC1CCC(C(=O)N2CC(c3ccc(F)cc3)C(N(C)C(=O)N(C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)CC1
InChIInChI=1S/C31H36F7N5O3/c1-4-39-28(45)40-23-11-7-19(8-12-23)27(44)43-16-25(18-5-9-22(32)10-6-18)26(17-43)42(3)29(46)41(2)24-14-20(30(33,34)35)13-21(15-24)31(36,37)38/h5-6,9-10,13-15,19,23,25-26H,4,7-8,11-12,16-17H2,1-3H3,(H2,39,40,45)
InChIKeyHJLOBSWJHXKISO-UHFFFAOYSA-N
MW659.65 g/mol
LogP6.22
Rot. Bonds6

About 1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-[4-(ethylcarbamoylamino)cyclohexanecarbonyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea

1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-[4-(ethylcarbamoylamino)cyclohexanecarbonyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea (PubChem CID 123244021) has the molecular formula C31H36F7N5O3 and a molecular weight of 659.65 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-[4-(ethylcarbamoylamino)cyclohexanecarbonyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-[4-(ethylcarbamoylamino)cyclohexanecarbonyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea
PubChem CID123244021
Molecular FormulaC31H36F7N5O3
Molecular Weight659.65 g/mol
Exact Mass659.27
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-[4-(ethylcarbamoylamino)cyclohexanecarbonyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea
SMILESCCNC(=O)NC1CCC(C(=O)N2CC(c3ccc(F)cc3)C(N(C)C(=O)N(C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)CC1
InChIInChI=1S/C31H36F7N5O3/c1-4-39-28(45)40-23-11-7-19(8-12-23)27(44)43-16-25(18-5-9-22(32)10-6-18)26(17-43)42(3)29(46)41(2)24-14-20(30(33,34)35)13-21(15-24)31(36,37)38/h5-6,9-10,13-15,19,23,25-26H,4,7-8,11-12,16-17H2,1-3H3,(H2,39,40,45)
InChIKeyHJLOBSWJHXKISO-UHFFFAOYSA-N
XLogP6.22
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.65
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-[4-[[ethyl(methyl)carbamoyl]amino]cyclohexanecarbonyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea
CID 123699565
methyl N-[4-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]cyclohexyl]carbamate
CID 73265454
methyl N-[4-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]cyclohexyl]-N-methylcarbamate
CID 87318339
N-[4-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]cyclohexyl]-2-methyl-2H-pyridine-1-carboxamide
CID 169284012
1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-[4-(4,4-difluoropiperidine-1-carbonyl)cyclohexanecarbonyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea
CID 123164268
tert-butyl N-[4-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]cyclohexyl]-N-methylcarbamate
CID 87317701
1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-[1-(2-cyanoacetyl)piperidine-4-carbonyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea
CID 123740372
1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-[4-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)cyclohexanecarbonyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea
CID 123477714
1-[3-chloro-5-(trifluoromethyl)phenyl]-3-[(3S,4R)-1-(4,4-difluorocyclohexanecarbonyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea
CID 86655892
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R,4R)-1-(1,1-dihydroxythiane-4-carbonyl)-3-(4-fluorophenyl)piperidin-4-yl]-1,3-dimethylurea
CID 87319295
1-[1-(1-acetylpiperidine-4-carbonyl)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-3-[3,5-bis(trifluoromethyl)phenyl]-1,3-dimethylurea
CID 123192329
1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-(4,4-difluorocyclohexanecarbonyl)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea
CID 123876134

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-[4-(ethylcarbamoylamino)cyclohexanecarbonyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-[4-(ethylcarbamoylamino)cyclohexanecarbonyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea (CID 123244021) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-[4-(ethylcarbamoylamino)cyclohexanecarbonyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-[4-(ethylcarbamoylamino)cyclohexanecarbonyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-[4-(ethylcarbamoylamino)cyclohexanecarbonyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea is CCNC(=O)NC1CCC(C(=O)N2CC(c3ccc(F)cc3)C(N(C)C(=O)N(C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)CC1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-[4-(ethylcarbamoylamino)cyclohexanecarbonyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea?
The InChIKey is HJLOBSWJHXKISO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F7N5O3/c1-4-39-28(45)40-23-11-7-19(8-12-23)27(44)43-16-25(18-5-9-22(32)10-6-18)26(17-43)42(3)29(46)41(2)24-14-20(30(33,34)35)13-21(15-24)31(36,37)38/h5-6,9-10,13-15,19,23,25-26H,4,7-8,11-12,16-17H2,1-3H3,(H2,39,40,45).
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-[4-(ethylcarbamoylamino)cyclohexanecarbonyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea?
1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-[4-(ethylcarbamoylamino)cyclohexanecarbonyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea has a molecular weight of 659.65 g/mol, XLogP of 6.22, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-[4-(ethylcarbamoylamino)cyclohexanecarbonyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea is sourced from PubChem (CID 123244021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).