(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(cyclopropanecarbonyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate

C27H29ClFN3O4 — CID 67324790

IUPAC(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(cyclopropanecarbonyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
SMILESCN(C(=O)Oc1ccc(F)cc1)[C@]1(C(=O)C2CCN(C(=O)C3CC3)C2)CNC[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C27H29ClFN3O4/c1-31(26(35)36-22-10-8-21(29)9-11-22)27(16-30-14-23(27)17-4-6-20(28)7-5-17)24(33)19-12-13-32(15-19)25(34)18-2-3-18/h4-11,18-19,23,30H,2-3,12-16H2,1H3/t19?,23-,27+/m0/s1
InChIKeyRBCHKPKYQGECON-XBTYEDTNSA-N
MW514.00 g/mol
LogP3.86
Rot. Bonds6

About (4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(cyclopropanecarbonyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate

(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(cyclopropanecarbonyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate (PubChem CID 67324790) has the molecular formula C27H29ClFN3O4 and a molecular weight of 514.00 g/mol. Its IUPAC name is (4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(cyclopropanecarbonyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Name(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(cyclopropanecarbonyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
PubChem CID67324790
Molecular FormulaC27H29ClFN3O4
Molecular Weight514.00 g/mol
Exact Mass513.18
IUPAC Name(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(cyclopropanecarbonyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
SMILESCN(C(=O)Oc1ccc(F)cc1)[C@]1(C(=O)C2CCN(C(=O)C3CC3)C2)CNC[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C27H29ClFN3O4/c1-31(26(35)36-22-10-8-21(29)9-11-22)27(16-30-14-23(27)17-4-6-20(28)7-5-17)24(33)19-12-13-32(15-19)25(34)18-2-3-18/h4-11,18-19,23,30H,2-3,12-16H2,1H3/t19?,23-,27+/m0/s1
InChIKeyRBCHKPKYQGECON-XBTYEDTNSA-N
XLogP3.86
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.00
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(2,2-difluorocyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 67325908
(4-fluorophenyl) N-[(3R,4S)-3-[1-(cyclopropanecarbonyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylcarbamate
CID 67325061
(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(oxan-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 67325304
(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(2-cyanoacetyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 67325341
(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 67325735
(4-fluorophenyl) N-[(3R,4S)-4-(3,4-dichlorophenyl)-3-[1-(oxane-4-carbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 67325023
(4-fluorophenyl) N-[(3S,4R)-4-(3,4-dichlorophenyl)-3-[1-[(2S)-4-oxoazetidine-2-carbonyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 67325921
(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(3,3-difluorocyclobutanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate
CID 67247683
(4-fluorophenyl) N-[(3S,4R)-3-[1-(1-cyanocyclopropanecarbonyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylcarbamate
CID 67324512
[(3S,4R)-4-(4-chlorophenyl)-3-[1-(3-fluorocyclobutanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid
CID 123474176
(4-fluorophenyl) N-[4-(4-chlorophenyl)-1-(1-cyclohexylpiperidine-4-carbonyl)-3-methylpyrrolidin-3-yl]-N-methylcarbamate
CID 76528448
(4-fluorophenyl) N-[(3R,4S)-4-(4-chlorophenyl)-1-[1-(4-cyanophenyl)piperidine-4-carbonyl]-3-methylpyrrolidin-3-yl]-N-methylcarbamate
CID 57414487

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(cyclopropanecarbonyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate?
The IUPAC name of (4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(cyclopropanecarbonyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate (CID 67324790) is (4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(cyclopropanecarbonyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate.
What is the SMILES notation for (4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(cyclopropanecarbonyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate?
The canonical SMILES for (4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(cyclopropanecarbonyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate is CN(C(=O)Oc1ccc(F)cc1)[C@]1(C(=O)C2CCN(C(=O)C3CC3)C2)CNC[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of (4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(cyclopropanecarbonyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate?
The InChIKey is RBCHKPKYQGECON-XBTYEDTNSA-N. The full InChI is InChI=1S/C27H29ClFN3O4/c1-31(26(35)36-22-10-8-21(29)9-11-22)27(16-30-14-23(27)17-4-6-20(28)7-5-17)24(33)19-12-13-32(15-19)25(34)18-2-3-18/h4-11,18-19,23,30H,2-3,12-16H2,1H3/t19?,23-,27+/m0/s1.
What are the key properties of (4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(cyclopropanecarbonyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate?
(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(cyclopropanecarbonyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate has a molecular weight of 514.00 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(cyclopropanecarbonyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 67324790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).