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

C29H30ClF4N3O4 — CID 67248631

IUPAC(4-fluorophenyl) N-[(3S,4R)-4-(4-chloro-3-fluorophenyl)-3-[1-(2,2-difluorocyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate
SMILESCCN(C(=O)Oc1ccc(F)cc1)[C@]1(C(=O)C2CCN(C(=O)C3CC3(F)F)CC2)CNC[C@H]1c1ccc(Cl)c(F)c1
InChIInChI=1S/C29H30ClF4N3O4/c1-2-37(27(40)41-20-6-4-19(31)5-7-20)28(16-35-15-22(28)18-3-8-23(30)24(32)13-18)25(38)17-9-11-36(12-10-17)26(39)21-14-29(21,33)34/h3-8,13,17,21-22,35H,2,9-12,14-16H2,1H3/t21?,22-,28+/m0/s1
InChIKeyQJQNSKOUYKUNGD-VZCQQAQUSA-N
MW596.02 g/mol
LogP5.03
Rot. Bonds7

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

(4-fluorophenyl) N-[(3S,4R)-4-(4-chloro-3-fluorophenyl)-3-[1-(2,2-difluorocyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate (PubChem CID 67248631) has the molecular formula C29H30ClF4N3O4 and a molecular weight of 596.02 g/mol. Its IUPAC name is (4-fluorophenyl) N-[(3S,4R)-4-(4-chloro-3-fluorophenyl)-3-[1-(2,2-difluorocyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate.

Molecular Properties

Compound Name(4-fluorophenyl) N-[(3S,4R)-4-(4-chloro-3-fluorophenyl)-3-[1-(2,2-difluorocyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate
PubChem CID67248631
Molecular FormulaC29H30ClF4N3O4
Molecular Weight596.02 g/mol
Exact Mass595.19
IUPAC Name(4-fluorophenyl) N-[(3S,4R)-4-(4-chloro-3-fluorophenyl)-3-[1-(2,2-difluorocyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate
SMILESCCN(C(=O)Oc1ccc(F)cc1)[C@]1(C(=O)C2CCN(C(=O)C3CC3(F)F)CC2)CNC[C@H]1c1ccc(Cl)c(F)c1
InChIInChI=1S/C29H30ClF4N3O4/c1-2-37(27(40)41-20-6-4-19(31)5-7-20)28(16-35-15-22(28)18-3-8-23(30)24(32)13-18)25(38)17-9-11-36(12-10-17)26(39)21-14-29(21,33)34/h3-8,13,17,21-22,35H,2,9-12,14-16H2,1H3/t21?,22-,28+/m0/s1
InChIKeyQJQNSKOUYKUNGD-VZCQQAQUSA-N
XLogP5.03
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.02
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

(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)-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-(3,4-dichlorophenyl)-3-[1-[(2S)-4-oxoazetidine-2-carbonyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 67325921
(4-fluorophenyl) N-[(3R,4S)-4-(3,4-dichlorophenyl)-3-[1-(oxane-4-carbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 67325023
(2-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(3-methyloxetane-3-carbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate
CID 67249028
(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(cyclopropanecarbonyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 67324790
(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)-3-[1-(1-cyanocyclopropanecarbonyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylcarbamate
CID 67324512
(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 67325735
ethyl-[(3S,4R)-4-(4-fluorophenyl)-3-(piperidine-4-carbonyl)pyrrolidin-3-yl]carbamic acid
CID 123300035
[(3S,4R)-4-(3,4-dichlorophenyl)-3-[1-(3,3-difluorocyclobutanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid
CID 123777176

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl) N-[(3S,4R)-4-(4-chloro-3-fluorophenyl)-3-[1-(2,2-difluorocyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate?
The IUPAC name of (4-fluorophenyl) N-[(3S,4R)-4-(4-chloro-3-fluorophenyl)-3-[1-(2,2-difluorocyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate (CID 67248631) is (4-fluorophenyl) N-[(3S,4R)-4-(4-chloro-3-fluorophenyl)-3-[1-(2,2-difluorocyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate.
What is the SMILES notation for (4-fluorophenyl) N-[(3S,4R)-4-(4-chloro-3-fluorophenyl)-3-[1-(2,2-difluorocyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate?
The canonical SMILES for (4-fluorophenyl) N-[(3S,4R)-4-(4-chloro-3-fluorophenyl)-3-[1-(2,2-difluorocyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate is CCN(C(=O)Oc1ccc(F)cc1)[C@]1(C(=O)C2CCN(C(=O)C3CC3(F)F)CC2)CNC[C@H]1c1ccc(Cl)c(F)c1.
What is the InChIKey of (4-fluorophenyl) N-[(3S,4R)-4-(4-chloro-3-fluorophenyl)-3-[1-(2,2-difluorocyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate?
The InChIKey is QJQNSKOUYKUNGD-VZCQQAQUSA-N. The full InChI is InChI=1S/C29H30ClF4N3O4/c1-2-37(27(40)41-20-6-4-19(31)5-7-20)28(16-35-15-22(28)18-3-8-23(30)24(32)13-18)25(38)17-9-11-36(12-10-17)26(39)21-14-29(21,33)34/h3-8,13,17,21-22,35H,2,9-12,14-16H2,1H3/t21?,22-,28+/m0/s1.
What are the key properties of (4-fluorophenyl) N-[(3S,4R)-4-(4-chloro-3-fluorophenyl)-3-[1-(2,2-difluorocyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate?
(4-fluorophenyl) N-[(3S,4R)-4-(4-chloro-3-fluorophenyl)-3-[1-(2,2-difluorocyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate has a molecular weight of 596.02 g/mol, XLogP of 5.03, 7 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-chloro-3-fluorophenyl)-3-[1-(2,2-difluorocyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate is sourced from PubChem (CID 67248631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).