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

C33H36ClFN4O4 — CID 53245908

IUPAC(4-fluorophenyl) N-[(3S,4R)-1-[1-(5-acetyl-2-pyridinyl)piperidine-4-carbonyl]-4-(4-chlorophenyl)pyrrolidin-3-yl]-N-propan-2-ylcarbamate
SMILESCC(=O)c1ccc(N2CCC(C(=O)N3C[C@@H](N(C(=O)Oc4ccc(F)cc4)C(C)C)[C@H](c4ccc(Cl)cc4)C3)CC2)nc1
InChIInChI=1S/C33H36ClFN4O4/c1-21(2)39(33(42)43-28-11-9-27(35)10-12-28)30-20-38(19-29(30)23-4-7-26(34)8-5-23)32(41)24-14-16-37(17-15-24)31-13-6-25(18-36-31)22(3)40/h4-13,18,21,24,29-30H,14-17,19-20H2,1-3H3/t29-,30+/m0/s1
InChIKeyBWAXAOWUFKRXEW-XZWHSSHBSA-N
MW607.13 g/mol
LogP6.20
Rot. Bonds7

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

(4-fluorophenyl) N-[(3S,4R)-1-[1-(5-acetyl-2-pyridinyl)piperidine-4-carbonyl]-4-(4-chlorophenyl)pyrrolidin-3-yl]-N-propan-2-ylcarbamate (PubChem CID 53245908) has the molecular formula C33H36ClFN4O4 and a molecular weight of 607.13 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-propan-2-ylcarbamate.

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-propan-2-ylcarbamate
PubChem CID53245908
Molecular FormulaC33H36ClFN4O4
Molecular Weight607.13 g/mol
Exact Mass606.24
IUPAC Name(4-fluorophenyl) N-[(3S,4R)-1-[1-(5-acetyl-2-pyridinyl)piperidine-4-carbonyl]-4-(4-chlorophenyl)pyrrolidin-3-yl]-N-propan-2-ylcarbamate
SMILESCC(=O)c1ccc(N2CCC(C(=O)N3C[C@@H](N(C(=O)Oc4ccc(F)cc4)C(C)C)[C@H](c4ccc(Cl)cc4)C3)CC2)nc1
InChIInChI=1S/C33H36ClFN4O4/c1-21(2)39(33(42)43-28-11-9-27(35)10-12-28)30-20-38(19-29(30)23-4-7-26(34)8-5-23)32(41)24-14-16-37(17-15-24)31-13-6-25(18-36-31)22(3)40/h4-13,18,21,24,29-30H,14-17,19-20H2,1-3H3/t29-,30+/m0/s1
InChIKeyBWAXAOWUFKRXEW-XZWHSSHBSA-N
XLogP6.20
TPSA83.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.13
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4-fluorophenyl) N-[(3S,4R)-1-[1-(5-acetyl-2-pyridinyl)piperidine-4-carbonyl]-4-(4-chlorophenyl)pyrrolidin-3-yl]-N-propan-2-ylcarbamate with MolForge

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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-propan-2-ylcarbamate?
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-propan-2-ylcarbamate (CID 53245908) is (4-fluorophenyl) N-[(3S,4R)-1-[1-(5-acetyl-2-pyridinyl)piperidine-4-carbonyl]-4-(4-chlorophenyl)pyrrolidin-3-yl]-N-propan-2-ylcarbamate.
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-propan-2-ylcarbamate?
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-propan-2-ylcarbamate is CC(=O)c1ccc(N2CCC(C(=O)N3C[C@@H](N(C(=O)Oc4ccc(F)cc4)C(C)C)[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-propan-2-ylcarbamate?
The InChIKey is BWAXAOWUFKRXEW-XZWHSSHBSA-N. The full InChI is InChI=1S/C33H36ClFN4O4/c1-21(2)39(33(42)43-28-11-9-27(35)10-12-28)30-20-38(19-29(30)23-4-7-26(34)8-5-23)32(41)24-14-16-37(17-15-24)31-13-6-25(18-36-31)22(3)40/h4-13,18,21,24,29-30H,14-17,19-20H2,1-3H3/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-propan-2-ylcarbamate?
(4-fluorophenyl) N-[(3S,4R)-1-[1-(5-acetyl-2-pyridinyl)piperidine-4-carbonyl]-4-(4-chlorophenyl)pyrrolidin-3-yl]-N-propan-2-ylcarbamate has a molecular weight of 607.13 g/mol, XLogP of 6.20, 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-propan-2-ylcarbamate is sourced from PubChem (CID 53245908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).