[(3S,4R)-4-(4-chlorophenyl)-3-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid

C24H29ClF3N3O4 — CID 123662592

IUPAC[(3S,4R)-4-(4-chlorophenyl)-3-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid
SMILESCCN(C(=O)O)[C@]1(C(=O)C2CCN(C(=O)C3(C(F)(F)F)CC3)CC2)CNC[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C24H29ClF3N3O4/c1-2-31(21(34)35)23(14-29-13-18(23)15-3-5-17(25)6-4-15)19(32)16-7-11-30(12-8-16)20(33)22(9-10-22)24(26,27)28/h3-6,16,18,29H,2,7-14H2,1H3,(H,34,35)/t18-,23+/m0/s1
InChIKeyPSFMVLJRNKFDPI-FDDCHVKYSA-N
MW515.96 g/mol
LogP3.92
Rot. Bonds6

About [(3S,4R)-4-(4-chlorophenyl)-3-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid

[(3S,4R)-4-(4-chlorophenyl)-3-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid (PubChem CID 123662592) has the molecular formula C24H29ClF3N3O4 and a molecular weight of 515.96 g/mol. Its IUPAC name is [(3S,4R)-4-(4-chlorophenyl)-3-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid.

Molecular Properties

Compound Name[(3S,4R)-4-(4-chlorophenyl)-3-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid
PubChem CID123662592
Molecular FormulaC24H29ClF3N3O4
Molecular Weight515.96 g/mol
Exact Mass515.18
IUPAC Name[(3S,4R)-4-(4-chlorophenyl)-3-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid
SMILESCCN(C(=O)O)[C@]1(C(=O)C2CCN(C(=O)C3(C(F)(F)F)CC3)CC2)CNC[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C24H29ClF3N3O4/c1-2-31(21(34)35)23(14-29-13-18(23)15-3-5-17(25)6-4-15)19(32)16-7-11-30(12-8-16)20(33)22(9-10-22)24(26,27)28/h3-6,16,18,29H,2,7-14H2,1H3,(H,34,35)/t18-,23+/m0/s1
InChIKeyPSFMVLJRNKFDPI-FDDCHVKYSA-N
XLogP3.92
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.96
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 67325735
[(3S,4R)-4-(4-chlorophenyl)-3-[1-(6-oxo-1-propan-2-ylpiperidine-3-carbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid
CID 123339170
[(3R,4S)-4-(4-chlorophenyl)-3-[1-(5-cyanopyrazin-2-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid
CID 123805095
(2-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(3-methyloxetane-3-carbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate
CID 67249028
ethyl-[(3S,4R)-4-(4-fluorophenyl)-3-(piperidine-4-carbonyl)pyrrolidin-3-yl]carbamic acid
CID 123300035
[(3S,4R)-4-(4-chlorophenyl)-3-[1-(1-cyanocyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid
CID 123781394
[(3S,4R)-4-(4-fluorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid
CID 123943814
(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(3,3-difluorocyclobutanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate
CID 67247683
[(3S,4R)-4-(4-chlorophenyl)-3-[1-(3-fluorocyclobutanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid
CID 123474176
[(3S,4R)-4-(4-chlorophenyl)-3-(4,4-difluorocyclohexanecarbonyl)pyrrolidin-3-yl]-methylcarbamic acid
CID 123955959
[(3S,4R)-4-(4-chlorophenyl)-3-(piperidine-4-carbonyl)pyrrolidin-3-yl]-methylcarbamic acid
CID 67324806
1-[4-[(3S,4R)-4-(4-chlorophenyl)-3-ethylpyrrolidine-3-carbonyl]piperidin-1-yl]ethanone
CID 123415338

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-4-(4-chlorophenyl)-3-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid?
The IUPAC name of [(3S,4R)-4-(4-chlorophenyl)-3-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid (CID 123662592) is [(3S,4R)-4-(4-chlorophenyl)-3-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid.
What is the SMILES notation for [(3S,4R)-4-(4-chlorophenyl)-3-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid?
The canonical SMILES for [(3S,4R)-4-(4-chlorophenyl)-3-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid is CCN(C(=O)O)[C@]1(C(=O)C2CCN(C(=O)C3(C(F)(F)F)CC3)CC2)CNC[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of [(3S,4R)-4-(4-chlorophenyl)-3-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid?
The InChIKey is PSFMVLJRNKFDPI-FDDCHVKYSA-N. The full InChI is InChI=1S/C24H29ClF3N3O4/c1-2-31(21(34)35)23(14-29-13-18(23)15-3-5-17(25)6-4-15)19(32)16-7-11-30(12-8-16)20(33)22(9-10-22)24(26,27)28/h3-6,16,18,29H,2,7-14H2,1H3,(H,34,35)/t18-,23+/m0/s1.
What are the key properties of [(3S,4R)-4-(4-chlorophenyl)-3-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid?
[(3S,4R)-4-(4-chlorophenyl)-3-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid has a molecular weight of 515.96 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-4-(4-chlorophenyl)-3-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid is sourced from PubChem (CID 123662592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).