(4-fluorophenyl) N-[4-(4-chloro-3-fluorophenyl)-1-[1-(4-cyanobenzoyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate

C33H31ClF2N4O4 — CID 75989661

IUPAC(4-fluorophenyl) N-[4-(4-chloro-3-fluorophenyl)-1-[1-(4-cyanobenzoyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate
SMILESCCN(C(=O)Oc1ccc(F)cc1)C1CN(C(=O)C2CCN(C(=O)c3ccc(C#N)cc3)CC2)CC1c1ccc(Cl)c(F)c1
InChIInChI=1S/C33H31ClF2N4O4/c1-2-40(33(43)44-26-10-8-25(35)9-11-26)30-20-39(19-27(30)24-7-12-28(34)29(36)17-24)32(42)23-13-15-38(16-14-23)31(41)22-5-3-21(18-37)4-6-22/h3-12,17,23,27,30H,2,13-16,19-20H2,1H3
InChIKeyGUTUUALLSAGRNN-UHFFFAOYSA-N
MW621.08 g/mol
LogP5.86
Rot. Bonds6

About (4-fluorophenyl) N-[4-(4-chloro-3-fluorophenyl)-1-[1-(4-cyanobenzoyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate

(4-fluorophenyl) N-[4-(4-chloro-3-fluorophenyl)-1-[1-(4-cyanobenzoyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate (PubChem CID 75989661) has the molecular formula C33H31ClF2N4O4 and a molecular weight of 621.08 g/mol. Its IUPAC name is (4-fluorophenyl) N-[4-(4-chloro-3-fluorophenyl)-1-[1-(4-cyanobenzoyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate.

Molecular Properties

Compound Name(4-fluorophenyl) N-[4-(4-chloro-3-fluorophenyl)-1-[1-(4-cyanobenzoyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate
PubChem CID75989661
Molecular FormulaC33H31ClF2N4O4
Molecular Weight621.08 g/mol
Exact Mass620.20
IUPAC Name(4-fluorophenyl) N-[4-(4-chloro-3-fluorophenyl)-1-[1-(4-cyanobenzoyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate
SMILESCCN(C(=O)Oc1ccc(F)cc1)C1CN(C(=O)C2CCN(C(=O)c3ccc(C#N)cc3)CC2)CC1c1ccc(Cl)c(F)c1
InChIInChI=1S/C33H31ClF2N4O4/c1-2-40(33(43)44-26-10-8-25(35)9-11-26)30-20-39(19-27(30)24-7-12-28(34)29(36)17-24)32(42)23-13-15-38(16-14-23)31(41)22-5-3-21(18-37)4-6-22/h3-12,17,23,27,30H,2,13-16,19-20H2,1H3
InChIKeyGUTUUALLSAGRNN-UHFFFAOYSA-N
XLogP5.86
TPSA93.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.08
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-fluorophenyl) N-[4-(4-chloro-3-fluorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate
CID 75989273
(4-fluorophenyl) N-[(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-[1-(5-fluoropyridine-2-carbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate
CID 53247362
(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(2-cyanoacetyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate
CID 58312620
(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(cyclobutanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate
CID 58312637
tert-butyl 4-[(3R,4S)-3-(3,4-dichlorophenyl)-4-[ethyl-(4-fluorophenoxy)carbonylamino]pyrrolidine-1-carbonyl]piperidine-1-carboxylate;methane
CID 158558459
(4-fluorophenyl) N-[4-(3,4-dichlorophenyl)-1-[1-(5-fluoro-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate
CID 75989744
(4-fluorophenyl) N-[(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-[1-[1-[5-(trifluoromethyl)-2-pyridinyl]ethyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate
CID 163761691
(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(3-methoxycyclobutanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate
CID 58312681
(4-fluorophenyl) N-[1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]-N-ethylcarbamate
CID 67246871
[(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-(piperidine-4-carbonyl)pyrrolidin-3-yl]-ethylcarbamic acid
CID 123780917
(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(6-oxopiperidine-3-carbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate
CID 67237922
[(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-[1-(6-cyanopyridazin-3-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid
CID 123720500

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl) N-[4-(4-chloro-3-fluorophenyl)-1-[1-(4-cyanobenzoyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate?
The IUPAC name of (4-fluorophenyl) N-[4-(4-chloro-3-fluorophenyl)-1-[1-(4-cyanobenzoyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate (CID 75989661) is (4-fluorophenyl) N-[4-(4-chloro-3-fluorophenyl)-1-[1-(4-cyanobenzoyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate.
What is the SMILES notation for (4-fluorophenyl) N-[4-(4-chloro-3-fluorophenyl)-1-[1-(4-cyanobenzoyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate?
The canonical SMILES for (4-fluorophenyl) N-[4-(4-chloro-3-fluorophenyl)-1-[1-(4-cyanobenzoyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate is CCN(C(=O)Oc1ccc(F)cc1)C1CN(C(=O)C2CCN(C(=O)c3ccc(C#N)cc3)CC2)CC1c1ccc(Cl)c(F)c1.
What is the InChIKey of (4-fluorophenyl) N-[4-(4-chloro-3-fluorophenyl)-1-[1-(4-cyanobenzoyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate?
The InChIKey is GUTUUALLSAGRNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31ClF2N4O4/c1-2-40(33(43)44-26-10-8-25(35)9-11-26)30-20-39(19-27(30)24-7-12-28(34)29(36)17-24)32(42)23-13-15-38(16-14-23)31(41)22-5-3-21(18-37)4-6-22/h3-12,17,23,27,30H,2,13-16,19-20H2,1H3.
What are the key properties of (4-fluorophenyl) N-[4-(4-chloro-3-fluorophenyl)-1-[1-(4-cyanobenzoyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate?
(4-fluorophenyl) N-[4-(4-chloro-3-fluorophenyl)-1-[1-(4-cyanobenzoyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate has a molecular weight of 621.08 g/mol, XLogP of 5.86, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) N-[4-(4-chloro-3-fluorophenyl)-1-[1-(4-cyanobenzoyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate is sourced from PubChem (CID 75989661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).