(4-fluorophenyl) N-[4-(4-chloro-3-fluorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate

C31H30ClF2N5O3 — CID 75989273

IUPAC(4-fluorophenyl) N-[4-(4-chloro-3-fluorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate
SMILESCCN(C(=O)Oc1ccc(F)cc1)C1CN(C(=O)C2CCN(c3ccc(C#N)cn3)CC2)CC1c1ccc(Cl)c(F)c1
InChIInChI=1S/C31H30ClF2N5O3/c1-2-39(31(41)42-24-7-5-23(33)6-8-24)28-19-38(18-25(28)22-4-9-26(32)27(34)15-22)30(40)21-11-13-37(14-12-21)29-10-3-20(16-35)17-36-29/h3-10,15,17,21,25,28H,2,11-14,18-19H2,1H3
InChIKeyJDRFCJPQCVLRMX-UHFFFAOYSA-N
MW594.06 g/mol
LogP5.62
Rot. Bonds6

About (4-fluorophenyl) N-[4-(4-chloro-3-fluorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate

(4-fluorophenyl) N-[4-(4-chloro-3-fluorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate (PubChem CID 75989273) has the molecular formula C31H30ClF2N5O3 and a molecular weight of 594.06 g/mol. Its IUPAC name is (4-fluorophenyl) N-[4-(4-chloro-3-fluorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate.

Molecular Properties

Compound Name(4-fluorophenyl) N-[4-(4-chloro-3-fluorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate
PubChem CID75989273
Molecular FormulaC31H30ClF2N5O3
Molecular Weight594.06 g/mol
Exact Mass593.20
IUPAC Name(4-fluorophenyl) N-[4-(4-chloro-3-fluorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate
SMILESCCN(C(=O)Oc1ccc(F)cc1)C1CN(C(=O)C2CCN(c3ccc(C#N)cn3)CC2)CC1c1ccc(Cl)c(F)c1
InChIInChI=1S/C31H30ClF2N5O3/c1-2-39(31(41)42-24-7-5-23(33)6-8-24)28-19-38(18-25(28)22-4-9-26(32)27(34)15-22)30(40)21-11-13-37(14-12-21)29-10-3-20(16-35)17-36-29/h3-10,15,17,21,25,28H,2,11-14,18-19H2,1H3
InChIKeyJDRFCJPQCVLRMX-UHFFFAOYSA-N
XLogP5.62
TPSA89.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.06
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(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-[4-(4-chloro-3-fluorophenyl)-1-[1-(4-cyanobenzoyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate
CID 75989661
[(3S,4R)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-ethylcarbamic acid
CID 123411792
(4-fluorophenyl) N-[4-(4-chlorophenyl)-1-[1-[5-(1-hydroxyethyl)-2-pyridinyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate
CID 75989139
(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
[(3R,4S)-4-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid
CID 123911998
[(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-[1-(6-cyanopyridazin-3-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid
CID 123720500
(4-methylphenyl) N-ethyl-N-[4-(4-fluorophenyl)-1-[1-(5-methylsulfonyl-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]carbamate
CID 123351236
(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-(2-cyanoacetyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate
CID 58312620
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-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(cyclobutanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate
CID 58312637

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl) N-[4-(4-chloro-3-fluorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate?
The IUPAC name of (4-fluorophenyl) N-[4-(4-chloro-3-fluorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate (CID 75989273) is (4-fluorophenyl) N-[4-(4-chloro-3-fluorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate.
What is the SMILES notation for (4-fluorophenyl) N-[4-(4-chloro-3-fluorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate?
The canonical SMILES for (4-fluorophenyl) N-[4-(4-chloro-3-fluorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate is CCN(C(=O)Oc1ccc(F)cc1)C1CN(C(=O)C2CCN(c3ccc(C#N)cn3)CC2)CC1c1ccc(Cl)c(F)c1.
What is the InChIKey of (4-fluorophenyl) N-[4-(4-chloro-3-fluorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate?
The InChIKey is JDRFCJPQCVLRMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClF2N5O3/c1-2-39(31(41)42-24-7-5-23(33)6-8-24)28-19-38(18-25(28)22-4-9-26(32)27(34)15-22)30(40)21-11-13-37(14-12-21)29-10-3-20(16-35)17-36-29/h3-10,15,17,21,25,28H,2,11-14,18-19H2,1H3.
What are the key properties of (4-fluorophenyl) N-[4-(4-chloro-3-fluorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate?
(4-fluorophenyl) N-[4-(4-chloro-3-fluorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate has a molecular weight of 594.06 g/mol, XLogP of 5.62, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) N-[4-(4-chloro-3-fluorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate is sourced from PubChem (CID 75989273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).