(4-fluorophenyl) N-[(3S,4R)-1-[1-(5-acetyl-2-pyridinyl)piperidine-4-carbonyl]-4-(4-chlorophenyl)pyrrolidin-3-yl]-N-cyclopropylcarbamate

C33H34ClFN4O4 — CID 53246151

IUPAC(4-fluorophenyl) N-[(3S,4R)-1-[1-(5-acetyl-2-pyridinyl)piperidine-4-carbonyl]-4-(4-chlorophenyl)pyrrolidin-3-yl]-N-cyclopropylcarbamate
SMILESCC(=O)c1ccc(N2CCC(C(=O)N3C[C@@H](N(C(=O)Oc4ccc(F)cc4)C4CC4)[C@H](c4ccc(Cl)cc4)C3)CC2)nc1
InChIInChI=1S/C33H34ClFN4O4/c1-21(40)24-4-13-31(36-18-24)37-16-14-23(15-17-37)32(41)38-19-29(22-2-5-25(34)6-3-22)30(20-38)39(27-9-10-27)33(42)43-28-11-7-26(35)8-12-28/h2-8,11-13,18,23,27,29-30H,9-10,14-17,19-20H2,1H3/t29-,30+/m0/s1
InChIKeyRWLPPICDDRUMFS-XZWHSSHBSA-N
MW605.11 g/mol
LogP5.95
Rot. Bonds7

About (4-fluorophenyl) N-[(3S,4R)-1-[1-(5-acetyl-2-pyridinyl)piperidine-4-carbonyl]-4-(4-chlorophenyl)pyrrolidin-3-yl]-N-cyclopropylcarbamate

(4-fluorophenyl) N-[(3S,4R)-1-[1-(5-acetyl-2-pyridinyl)piperidine-4-carbonyl]-4-(4-chlorophenyl)pyrrolidin-3-yl]-N-cyclopropylcarbamate (PubChem CID 53246151) has the molecular formula C33H34ClFN4O4 and a molecular weight of 605.11 g/mol. Its IUPAC name is (4-fluorophenyl) N-[(3S,4R)-1-[1-(5-acetyl-2-pyridinyl)piperidine-4-carbonyl]-4-(4-chlorophenyl)pyrrolidin-3-yl]-N-cyclopropylcarbamate.

Molecular Properties

Compound Name(4-fluorophenyl) N-[(3S,4R)-1-[1-(5-acetyl-2-pyridinyl)piperidine-4-carbonyl]-4-(4-chlorophenyl)pyrrolidin-3-yl]-N-cyclopropylcarbamate
PubChem CID53246151
Molecular FormulaC33H34ClFN4O4
Molecular Weight605.11 g/mol
Exact Mass604.23
IUPAC Name(4-fluorophenyl) N-[(3S,4R)-1-[1-(5-acetyl-2-pyridinyl)piperidine-4-carbonyl]-4-(4-chlorophenyl)pyrrolidin-3-yl]-N-cyclopropylcarbamate
SMILESCC(=O)c1ccc(N2CCC(C(=O)N3C[C@@H](N(C(=O)Oc4ccc(F)cc4)C4CC4)[C@H](c4ccc(Cl)cc4)C3)CC2)nc1
InChIInChI=1S/C33H34ClFN4O4/c1-21(40)24-4-13-31(36-18-24)37-16-14-23(15-17-37)32(41)38-19-29(22-2-5-25(34)6-3-22)30(20-38)39(27-9-10-27)33(42)43-28-11-7-26(35)8-12-28/h2-8,11-13,18,23,27,29-30H,9-10,14-17,19-20H2,1H3/t29-,30+/m0/s1
InChIKeyRWLPPICDDRUMFS-XZWHSSHBSA-N
XLogP5.95
TPSA83.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.11
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl) N-[(3S,4R)-1-[1-(5-acetyl-2-pyridinyl)piperidine-4-carbonyl]-4-(4-chlorophenyl)pyrrolidin-3-yl]-N-cyclopropylcarbamate?
The IUPAC name of (4-fluorophenyl) N-[(3S,4R)-1-[1-(5-acetyl-2-pyridinyl)piperidine-4-carbonyl]-4-(4-chlorophenyl)pyrrolidin-3-yl]-N-cyclopropylcarbamate (CID 53246151) is (4-fluorophenyl) N-[(3S,4R)-1-[1-(5-acetyl-2-pyridinyl)piperidine-4-carbonyl]-4-(4-chlorophenyl)pyrrolidin-3-yl]-N-cyclopropylcarbamate.
What is the SMILES notation for (4-fluorophenyl) N-[(3S,4R)-1-[1-(5-acetyl-2-pyridinyl)piperidine-4-carbonyl]-4-(4-chlorophenyl)pyrrolidin-3-yl]-N-cyclopropylcarbamate?
The canonical SMILES for (4-fluorophenyl) N-[(3S,4R)-1-[1-(5-acetyl-2-pyridinyl)piperidine-4-carbonyl]-4-(4-chlorophenyl)pyrrolidin-3-yl]-N-cyclopropylcarbamate is CC(=O)c1ccc(N2CCC(C(=O)N3C[C@@H](N(C(=O)Oc4ccc(F)cc4)C4CC4)[C@H](c4ccc(Cl)cc4)C3)CC2)nc1.
What is the InChIKey of (4-fluorophenyl) N-[(3S,4R)-1-[1-(5-acetyl-2-pyridinyl)piperidine-4-carbonyl]-4-(4-chlorophenyl)pyrrolidin-3-yl]-N-cyclopropylcarbamate?
The InChIKey is RWLPPICDDRUMFS-XZWHSSHBSA-N. The full InChI is InChI=1S/C33H34ClFN4O4/c1-21(40)24-4-13-31(36-18-24)37-16-14-23(15-17-37)32(41)38-19-29(22-2-5-25(34)6-3-22)30(20-38)39(27-9-10-27)33(42)43-28-11-7-26(35)8-12-28/h2-8,11-13,18,23,27,29-30H,9-10,14-17,19-20H2,1H3/t29-,30+/m0/s1.
What are the key properties of (4-fluorophenyl) N-[(3S,4R)-1-[1-(5-acetyl-2-pyridinyl)piperidine-4-carbonyl]-4-(4-chlorophenyl)pyrrolidin-3-yl]-N-cyclopropylcarbamate?
(4-fluorophenyl) N-[(3S,4R)-1-[1-(5-acetyl-2-pyridinyl)piperidine-4-carbonyl]-4-(4-chlorophenyl)pyrrolidin-3-yl]-N-cyclopropylcarbamate has a molecular weight of 605.11 g/mol, XLogP of 5.95, 7 rotatable bonds, 0 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-acetyl-2-pyridinyl)piperidine-4-carbonyl]-4-(4-chlorophenyl)pyrrolidin-3-yl]-N-cyclopropylcarbamate is sourced from PubChem (CID 53246151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).