(4-fluorophenyl) N-[(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-[1-(5-cyanopyrazin-2-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate

C30H29ClF2N6O3 — CID 53246990

IUPAC(4-fluorophenyl) N-[(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-[1-(5-cyanopyrazin-2-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate
SMILESCCN(C(=O)Oc1ccc(F)cc1)[C@@H]1CN(C(=O)C2CCN(c3cnc(C#N)cn3)CC2)C[C@H]1c1ccc(Cl)c(F)c1
InChIInChI=1S/C30H29ClF2N6O3/c1-2-39(30(41)42-23-6-4-21(32)5-7-23)27-18-38(17-24(27)20-3-8-25(31)26(33)13-20)29(40)19-9-11-37(12-10-19)28-16-35-22(14-34)15-36-28/h3-8,13,15-16,19,24,27H,2,9-12,17-18H2,1H3/t24-,27+/m0/s1
InChIKeyYTRQCSZYNBCCMC-RPLLCQBOSA-N
MW595.05 g/mol
LogP5.01
Rot. Bonds6

About (4-fluorophenyl) N-[(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-[1-(5-cyanopyrazin-2-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate

(4-fluorophenyl) N-[(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-[1-(5-cyanopyrazin-2-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate (PubChem CID 53246990) has the molecular formula C30H29ClF2N6O3 and a molecular weight of 595.05 g/mol. Its IUPAC name is (4-fluorophenyl) N-[(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-[1-(5-cyanopyrazin-2-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate.

Molecular Properties

Compound Name(4-fluorophenyl) N-[(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-[1-(5-cyanopyrazin-2-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate
PubChem CID53246990
Molecular FormulaC30H29ClF2N6O3
Molecular Weight595.05 g/mol
Exact Mass594.20
IUPAC Name(4-fluorophenyl) N-[(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-[1-(5-cyanopyrazin-2-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate
SMILESCCN(C(=O)Oc1ccc(F)cc1)[C@@H]1CN(C(=O)C2CCN(c3cnc(C#N)cn3)CC2)C[C@H]1c1ccc(Cl)c(F)c1
InChIInChI=1S/C30H29ClF2N6O3/c1-2-39(30(41)42-23-6-4-21(32)5-7-23)27-18-38(17-24(27)20-3-8-25(31)26(33)13-20)29(40)19-9-11-37(12-10-19)28-16-35-22(14-34)15-36-28/h3-8,13,15-16,19,24,27H,2,9-12,17-18H2,1H3/t24-,27+/m0/s1
InChIKeyYTRQCSZYNBCCMC-RPLLCQBOSA-N
XLogP5.01
TPSA102.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.05
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (4-fluorophenyl) N-[(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-[1-(5-cyanopyrazin-2-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate with MolForge

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Related Compounds

(4-fluorophenyl) N-[(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-[1-(6-cyano-3-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate
CID 53239457
(4-fluorophenyl) N-[(3S,4R)-1-[1-(5-chloro-2-pyridinyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-ethylcarbamate
CID 53245786
(4-fluorophenyl) N-[(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate
CID 53246387
(4-fluorophenyl) N-[(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-[1-(5-chloro-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate
CID 53246388
(4-fluorophenyl) N-[(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-[1-(5-fluoro-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate
CID 53246505
(4-fluorophenyl) N-[(3S,4R)-4-(3,4-dichlorophenyl)-1-[1-(5-fluoro-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate
CID 53247609
(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(5-cyanopyrazin-2-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate
CID 53245781
(4-fluorophenyl) N-[(3R,4S)-4-(4-chlorophenyl)-1-[1-[5-(trifluoromethyl)pyridin-2-yl]piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate
CID 53245782
rac-[(3S,4R)-4-(4-Chloro-phenyl)-1-(5'-trifluoromethyl-3,4,5,6-tetrahydro-2H-[1,2']bipyridinyl-4-carbonyl)-pyrrolidin-3-yl]-ethyl-carbamic acid 4-fluoro-phenyl ester
CID 53245783
(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate
CID 53245784
(4-fluorophenyl) N-[(3S,4R)-4-(3,4-dichlorophenyl)-1-[1-[5-(trifluoromethyl)pyridin-2-yl]piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate
CID 53245785
(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-propan-2-ylcarbamate
CID 53245907

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl) N-[(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-[1-(5-cyanopyrazin-2-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate?
The IUPAC name of (4-fluorophenyl) N-[(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-[1-(5-cyanopyrazin-2-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate (CID 53246990) is (4-fluorophenyl) N-[(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-[1-(5-cyanopyrazin-2-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate.
What is the SMILES notation for (4-fluorophenyl) N-[(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-[1-(5-cyanopyrazin-2-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate?
The canonical SMILES for (4-fluorophenyl) N-[(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-[1-(5-cyanopyrazin-2-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate is CCN(C(=O)Oc1ccc(F)cc1)[C@@H]1CN(C(=O)C2CCN(c3cnc(C#N)cn3)CC2)C[C@H]1c1ccc(Cl)c(F)c1.
What is the InChIKey of (4-fluorophenyl) N-[(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-[1-(5-cyanopyrazin-2-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate?
The InChIKey is YTRQCSZYNBCCMC-RPLLCQBOSA-N. The full InChI is InChI=1S/C30H29ClF2N6O3/c1-2-39(30(41)42-23-6-4-21(32)5-7-23)27-18-38(17-24(27)20-3-8-25(31)26(33)13-20)29(40)19-9-11-37(12-10-19)28-16-35-22(14-34)15-36-28/h3-8,13,15-16,19,24,27H,2,9-12,17-18H2,1H3/t24-,27+/m0/s1.
What are the key properties of (4-fluorophenyl) N-[(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-[1-(5-cyanopyrazin-2-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate?
(4-fluorophenyl) N-[(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-[1-(5-cyanopyrazin-2-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate has a molecular weight of 595.05 g/mol, XLogP of 5.01, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) N-[(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-[1-(5-cyanopyrazin-2-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate is sourced from PubChem (CID 53246990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).