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

C31H32Cl2FN5O4 — CID 53245787

IUPAC(4-fluorophenyl) N-[(3S,4R)-1-[1-(5-carbamoyl-2-pyridinyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-ethylcarbamate
SMILESCCN(C(=O)Oc1ccc(F)cc1)[C@@H]1CN(C(=O)C2CCN(c3ccc(C(N)=O)cn3)CC2)C[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C31H32Cl2FN5O4/c1-2-39(31(42)43-23-7-5-22(34)6-8-23)27-18-38(17-24(27)20-3-9-25(32)26(33)15-20)30(41)19-11-13-37(14-12-19)28-10-4-21(16-36-28)29(35)40/h3-10,15-16,19,24,27H,2,11-14,17-18H2,1H3,(H2,35,40)/t24-,27+/m0/s1
InChIKeySBSPWPKXBRUMKC-RPLLCQBOSA-N
MW628.53 g/mol
LogP5.36
Rot. Bonds7

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

(4-fluorophenyl) N-[(3S,4R)-1-[1-(5-carbamoyl-2-pyridinyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-ethylcarbamate (PubChem CID 53245787) has the molecular formula C31H32Cl2FN5O4 and a molecular weight of 628.53 g/mol. Its IUPAC name is (4-fluorophenyl) N-[(3S,4R)-1-[1-(5-carbamoyl-2-pyridinyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-ethylcarbamate.

Molecular Properties

Compound Name(4-fluorophenyl) N-[(3S,4R)-1-[1-(5-carbamoyl-2-pyridinyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-ethylcarbamate
PubChem CID53245787
Molecular FormulaC31H32Cl2FN5O4
Molecular Weight628.53 g/mol
Exact Mass627.18
IUPAC Name(4-fluorophenyl) N-[(3S,4R)-1-[1-(5-carbamoyl-2-pyridinyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-ethylcarbamate
SMILESCCN(C(=O)Oc1ccc(F)cc1)[C@@H]1CN(C(=O)C2CCN(c3ccc(C(N)=O)cn3)CC2)C[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C31H32Cl2FN5O4/c1-2-39(31(42)43-23-7-5-22(34)6-8-23)27-18-38(17-24(27)20-3-9-25(32)26(33)15-20)30(41)19-11-13-37(14-12-19)28-10-4-21(16-36-28)29(35)40/h3-10,15-16,19,24,27H,2,11-14,17-18H2,1H3,(H2,35,40)/t24-,27+/m0/s1
InChIKeySBSPWPKXBRUMKC-RPLLCQBOSA-N
XLogP5.36
TPSA109.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.53
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4-fluorophenyl) N-[(3S,4R)-1-[1-(5-carbamoyl-2-pyridinyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)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)-1-[1-(5-carbamoyl-2-pyridinyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-ethylcarbamate?
The IUPAC name of (4-fluorophenyl) N-[(3S,4R)-1-[1-(5-carbamoyl-2-pyridinyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-ethylcarbamate (CID 53245787) is (4-fluorophenyl) N-[(3S,4R)-1-[1-(5-carbamoyl-2-pyridinyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-ethylcarbamate.
What is the SMILES notation for (4-fluorophenyl) N-[(3S,4R)-1-[1-(5-carbamoyl-2-pyridinyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-ethylcarbamate?
The canonical SMILES for (4-fluorophenyl) N-[(3S,4R)-1-[1-(5-carbamoyl-2-pyridinyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-ethylcarbamate is CCN(C(=O)Oc1ccc(F)cc1)[C@@H]1CN(C(=O)C2CCN(c3ccc(C(N)=O)cn3)CC2)C[C@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (4-fluorophenyl) N-[(3S,4R)-1-[1-(5-carbamoyl-2-pyridinyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-ethylcarbamate?
The InChIKey is SBSPWPKXBRUMKC-RPLLCQBOSA-N. The full InChI is InChI=1S/C31H32Cl2FN5O4/c1-2-39(31(42)43-23-7-5-22(34)6-8-23)27-18-38(17-24(27)20-3-9-25(32)26(33)15-20)30(41)19-11-13-37(14-12-19)28-10-4-21(16-36-28)29(35)40/h3-10,15-16,19,24,27H,2,11-14,17-18H2,1H3,(H2,35,40)/t24-,27+/m0/s1.
What are the key properties of (4-fluorophenyl) N-[(3S,4R)-1-[1-(5-carbamoyl-2-pyridinyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-ethylcarbamate?
(4-fluorophenyl) N-[(3S,4R)-1-[1-(5-carbamoyl-2-pyridinyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-ethylcarbamate has a molecular weight of 628.53 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) N-[(3S,4R)-1-[1-(5-carbamoyl-2-pyridinyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-ethylcarbamate is sourced from PubChem (CID 53245787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).