(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(oxan-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate

C28H33ClFN3O4 — CID 67325304

IUPAC(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(oxan-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
SMILESCN(C(=O)Oc1ccc(F)cc1)[C@]1(C(=O)C2CCN(C3CCOCC3)C2)CNC[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C28H33ClFN3O4/c1-32(27(35)37-24-8-6-22(30)7-9-24)28(18-31-16-25(28)19-2-4-21(29)5-3-19)26(34)20-10-13-33(17-20)23-11-14-36-15-12-23/h2-9,20,23,25,31H,10-18H2,1H3/t20?,25-,28+/m0/s1
InChIKeyMTPKLUJGCPYNIT-SXQPPLRNSA-N
MW530.04 g/mol
LogP4.11
Rot. Bonds6

About (4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(oxan-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate

(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(oxan-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate (PubChem CID 67325304) has the molecular formula C28H33ClFN3O4 and a molecular weight of 530.04 g/mol. Its IUPAC name is (4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(oxan-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Name(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(oxan-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
PubChem CID67325304
Molecular FormulaC28H33ClFN3O4
Molecular Weight530.04 g/mol
Exact Mass529.21
IUPAC Name(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(oxan-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
SMILESCN(C(=O)Oc1ccc(F)cc1)[C@]1(C(=O)C2CCN(C3CCOCC3)C2)CNC[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C28H33ClFN3O4/c1-32(27(35)37-24-8-6-22(30)7-9-24)28(18-31-16-25(28)19-2-4-21(29)5-3-19)26(34)20-10-13-33(17-20)23-11-14-36-15-12-23/h2-9,20,23,25,31H,10-18H2,1H3/t20?,25-,28+/m0/s1
InChIKeyMTPKLUJGCPYNIT-SXQPPLRNSA-N
XLogP4.11
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.04
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(oxan-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(oxan-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate?
The IUPAC name of (4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(oxan-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate (CID 67325304) is (4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(oxan-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate.
What is the SMILES notation for (4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(oxan-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate?
The canonical SMILES for (4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(oxan-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate is CN(C(=O)Oc1ccc(F)cc1)[C@]1(C(=O)C2CCN(C3CCOCC3)C2)CNC[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of (4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(oxan-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate?
The InChIKey is MTPKLUJGCPYNIT-SXQPPLRNSA-N. The full InChI is InChI=1S/C28H33ClFN3O4/c1-32(27(35)37-24-8-6-22(30)7-9-24)28(18-31-16-25(28)19-2-4-21(29)5-3-19)26(34)20-10-13-33(17-20)23-11-14-36-15-12-23/h2-9,20,23,25,31H,10-18H2,1H3/t20?,25-,28+/m0/s1.
What are the key properties of (4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(oxan-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate?
(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(oxan-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate has a molecular weight of 530.04 g/mol, XLogP of 4.11, 6 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)-4-(4-chlorophenyl)-3-[1-(oxan-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 67325304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).