(4-methylphenyl) N-ethyl-N-[4-(4-fluorophenyl)-1-[1-(5-methylsulfonyl-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]carbamate

C32H37FN4O5S — CID 123351236

IUPAC(4-methylphenyl) N-ethyl-N-[4-(4-fluorophenyl)-1-[1-(5-methylsulfonyl-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]carbamate
SMILESCCN(C(=O)Oc1ccc(C)cc1)C1CN(C(=O)C2CCN(c3ccc(S(C)(=O)=O)cn3)CC2)CC1c1ccc(F)cc1
InChIInChI=1S/C32H37FN4O5S/c1-4-37(32(39)42-26-11-5-22(2)6-12-26)29-21-36(20-28(29)23-7-9-25(33)10-8-23)31(38)24-15-17-35(18-16-24)30-14-13-27(19-34-30)43(3,40)41/h5-14,19,24,28-29H,4,15-18,20-21H2,1-3H3
InChIKeyIWIJOYPMFHUNIR-UHFFFAOYSA-N
MW608.74 g/mol
LogP4.66
Rot. Bonds7

About (4-methylphenyl) N-ethyl-N-[4-(4-fluorophenyl)-1-[1-(5-methylsulfonyl-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]carbamate

(4-methylphenyl) N-ethyl-N-[4-(4-fluorophenyl)-1-[1-(5-methylsulfonyl-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]carbamate (PubChem CID 123351236) has the molecular formula C32H37FN4O5S and a molecular weight of 608.74 g/mol. Its IUPAC name is (4-methylphenyl) N-ethyl-N-[4-(4-fluorophenyl)-1-[1-(5-methylsulfonyl-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Name(4-methylphenyl) N-ethyl-N-[4-(4-fluorophenyl)-1-[1-(5-methylsulfonyl-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]carbamate
PubChem CID123351236
Molecular FormulaC32H37FN4O5S
Molecular Weight608.74 g/mol
Exact Mass608.25
IUPAC Name(4-methylphenyl) N-ethyl-N-[4-(4-fluorophenyl)-1-[1-(5-methylsulfonyl-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]carbamate
SMILESCCN(C(=O)Oc1ccc(C)cc1)C1CN(C(=O)C2CCN(c3ccc(S(C)(=O)=O)cn3)CC2)CC1c1ccc(F)cc1
InChIInChI=1S/C32H37FN4O5S/c1-4-37(32(39)42-26-11-5-22(2)6-12-26)29-21-36(20-28(29)23-7-9-25(33)10-8-23)31(38)24-15-17-35(18-16-24)30-14-13-27(19-34-30)43(3,40)41/h5-14,19,24,28-29H,4,15-18,20-21H2,1-3H3
InChIKeyIWIJOYPMFHUNIR-UHFFFAOYSA-N
XLogP4.66
TPSA100.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.74
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) N-ethyl-N-[4-(4-fluorophenyl)-1-[1-(5-methylsulfonyl-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of (4-methylphenyl) N-ethyl-N-[4-(4-fluorophenyl)-1-[1-(5-methylsulfonyl-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]carbamate (CID 123351236) is (4-methylphenyl) N-ethyl-N-[4-(4-fluorophenyl)-1-[1-(5-methylsulfonyl-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for (4-methylphenyl) N-ethyl-N-[4-(4-fluorophenyl)-1-[1-(5-methylsulfonyl-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for (4-methylphenyl) N-ethyl-N-[4-(4-fluorophenyl)-1-[1-(5-methylsulfonyl-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]carbamate is CCN(C(=O)Oc1ccc(C)cc1)C1CN(C(=O)C2CCN(c3ccc(S(C)(=O)=O)cn3)CC2)CC1c1ccc(F)cc1.
What is the InChIKey of (4-methylphenyl) N-ethyl-N-[4-(4-fluorophenyl)-1-[1-(5-methylsulfonyl-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]carbamate?
The InChIKey is IWIJOYPMFHUNIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37FN4O5S/c1-4-37(32(39)42-26-11-5-22(2)6-12-26)29-21-36(20-28(29)23-7-9-25(33)10-8-23)31(38)24-15-17-35(18-16-24)30-14-13-27(19-34-30)43(3,40)41/h5-14,19,24,28-29H,4,15-18,20-21H2,1-3H3.
What are the key properties of (4-methylphenyl) N-ethyl-N-[4-(4-fluorophenyl)-1-[1-(5-methylsulfonyl-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]carbamate?
(4-methylphenyl) N-ethyl-N-[4-(4-fluorophenyl)-1-[1-(5-methylsulfonyl-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]carbamate has a molecular weight of 608.74 g/mol, XLogP of 4.66, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) N-ethyl-N-[4-(4-fluorophenyl)-1-[1-(5-methylsulfonyl-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 123351236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).