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

C31H30Cl2F4N4O3 — CID 53245785

IUPAC(4-fluorophenyl) N-[(3S,4R)-4-(3,4-dichlorophenyl)-1-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate
SMILESCCN(C(=O)Oc1ccc(F)cc1)[C@@H]1CN(C(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)C[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C31H30Cl2F4N4O3/c1-2-41(30(43)44-23-7-5-22(34)6-8-23)27-18-40(17-24(27)20-3-9-25(32)26(33)15-20)29(42)19-11-13-39(14-12-19)28-10-4-21(16-38-28)31(35,36)37/h3-10,15-16,19,24,27H,2,11-14,17-18H2,1H3/t24-,27+/m0/s1
InChIKeyAYOVXTCZKHTEGV-RPLLCQBOSA-N
MW653.50 g/mol
LogP7.28
Rot. Bonds6

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

(4-fluorophenyl) N-[(3S,4R)-4-(3,4-dichlorophenyl)-1-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate (PubChem CID 53245785) has the molecular formula C31H30Cl2F4N4O3 and a molecular weight of 653.50 g/mol. Its IUPAC name is (4-fluorophenyl) N-[(3S,4R)-4-(3,4-dichlorophenyl)-1-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate.

Molecular Properties

Compound Name(4-fluorophenyl) N-[(3S,4R)-4-(3,4-dichlorophenyl)-1-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate
PubChem CID53245785
Molecular FormulaC31H30Cl2F4N4O3
Molecular Weight653.50 g/mol
Exact Mass652.16
IUPAC Name(4-fluorophenyl) N-[(3S,4R)-4-(3,4-dichlorophenyl)-1-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate
SMILESCCN(C(=O)Oc1ccc(F)cc1)[C@@H]1CN(C(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)C[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C31H30Cl2F4N4O3/c1-2-41(30(43)44-23-7-5-22(34)6-8-23)27-18-40(17-24(27)20-3-9-25(32)26(33)15-20)29(42)19-11-13-39(14-12-19)28-10-4-21(16-38-28)31(35,36)37/h3-10,15-16,19,24,27H,2,11-14,17-18H2,1H3/t24-,27+/m0/s1
InChIKeyAYOVXTCZKHTEGV-RPLLCQBOSA-N
XLogP7.28
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.50
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl) N-[(3S,4R)-4-(3,4-dichlorophenyl)-1-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate?
The IUPAC name of (4-fluorophenyl) N-[(3S,4R)-4-(3,4-dichlorophenyl)-1-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate (CID 53245785) is (4-fluorophenyl) N-[(3S,4R)-4-(3,4-dichlorophenyl)-1-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate.
What is the SMILES notation for (4-fluorophenyl) N-[(3S,4R)-4-(3,4-dichlorophenyl)-1-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate?
The canonical SMILES for (4-fluorophenyl) N-[(3S,4R)-4-(3,4-dichlorophenyl)-1-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate is CCN(C(=O)Oc1ccc(F)cc1)[C@@H]1CN(C(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)C[C@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (4-fluorophenyl) N-[(3S,4R)-4-(3,4-dichlorophenyl)-1-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate?
The InChIKey is AYOVXTCZKHTEGV-RPLLCQBOSA-N. The full InChI is InChI=1S/C31H30Cl2F4N4O3/c1-2-41(30(43)44-23-7-5-22(34)6-8-23)27-18-40(17-24(27)20-3-9-25(32)26(33)15-20)29(42)19-11-13-39(14-12-19)28-10-4-21(16-38-28)31(35,36)37/h3-10,15-16,19,24,27H,2,11-14,17-18H2,1H3/t24-,27+/m0/s1.
What are the key properties of (4-fluorophenyl) N-[(3S,4R)-4-(3,4-dichlorophenyl)-1-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate?
(4-fluorophenyl) N-[(3S,4R)-4-(3,4-dichlorophenyl)-1-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate has a molecular weight of 653.50 g/mol, XLogP of 7.28, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) N-[(3S,4R)-4-(3,4-dichlorophenyl)-1-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate is sourced from PubChem (CID 53245785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).