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

C32H33ClF4N4O3 — CID 53245909

IUPAC(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-N-propan-2-ylcarbamate
SMILESCC(C)N(C(=O)Oc1ccc(F)cc1)[C@@H]1CN(C(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)C[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C32H33ClF4N4O3/c1-20(2)41(31(43)44-26-10-8-25(34)9-11-26)28-19-40(18-27(28)21-3-6-24(33)7-4-21)30(42)22-13-15-39(16-14-22)29-12-5-23(17-38-29)32(35,36)37/h3-12,17,20,22,27-28H,13-16,18-19H2,1-2H3/t27-,28+/m0/s1
InChIKeySXTXHSSAVPAVJK-WUFINQPMSA-N
MW633.09 g/mol
LogP7.01
Rot. Bonds6

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

(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-N-propan-2-ylcarbamate (PubChem CID 53245909) has the molecular formula C32H33ClF4N4O3 and a molecular weight of 633.09 g/mol. Its IUPAC name is (4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-N-propan-2-ylcarbamate.

Molecular Properties

Compound Name(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-N-propan-2-ylcarbamate
PubChem CID53245909
Molecular FormulaC32H33ClF4N4O3
Molecular Weight633.09 g/mol
Exact Mass632.22
IUPAC Name(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-N-propan-2-ylcarbamate
SMILESCC(C)N(C(=O)Oc1ccc(F)cc1)[C@@H]1CN(C(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)C[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C32H33ClF4N4O3/c1-20(2)41(31(43)44-26-10-8-25(34)9-11-26)28-19-40(18-27(28)21-3-6-24(33)7-4-21)30(42)22-13-15-39(16-14-22)29-12-5-23(17-38-29)32(35,36)37/h3-12,17,20,22,27-28H,13-16,18-19H2,1-2H3/t27-,28+/m0/s1
InChIKeySXTXHSSAVPAVJK-WUFINQPMSA-N
XLogP7.01
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.09
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]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)-4-(4-chlorophenyl)-1-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-N-propan-2-ylcarbamate?
The IUPAC name of (4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-N-propan-2-ylcarbamate (CID 53245909) is (4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-N-propan-2-ylcarbamate.
What is the SMILES notation for (4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-N-propan-2-ylcarbamate?
The canonical SMILES for (4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-N-propan-2-ylcarbamate is CC(C)N(C(=O)Oc1ccc(F)cc1)[C@@H]1CN(C(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)C[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of (4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-N-propan-2-ylcarbamate?
The InChIKey is SXTXHSSAVPAVJK-WUFINQPMSA-N. The full InChI is InChI=1S/C32H33ClF4N4O3/c1-20(2)41(31(43)44-26-10-8-25(34)9-11-26)28-19-40(18-27(28)21-3-6-24(33)7-4-21)30(42)22-13-15-39(16-14-22)29-12-5-23(17-38-29)32(35,36)37/h3-12,17,20,22,27-28H,13-16,18-19H2,1-2H3/t27-,28+/m0/s1.
What are the key properties of (4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-N-propan-2-ylcarbamate?
(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-N-propan-2-ylcarbamate has a molecular weight of 633.09 g/mol, XLogP of 7.01, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-N-propan-2-ylcarbamate is sourced from PubChem (CID 53245909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).