[4-(trifluoromethyl)cyclohexyl] N-[(3S,4R)-4-(3,4-dichlorophenyl)-3-[1-(oxan-4-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate

C30H40Cl2F3N3O4 — CID 67323946

IUPAC[4-(trifluoromethyl)cyclohexyl] N-[(3S,4R)-4-(3,4-dichlorophenyl)-3-[1-(oxan-4-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
SMILESCN(C(=O)OC1CCC(C(F)(F)F)CC1)[C@]1(C(=O)C2CCN(C3CCOCC3)CC2)CNC[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C30H40Cl2F3N3O4/c1-37(28(40)42-23-5-3-21(4-6-23)30(33,34)35)29(18-36-17-24(29)20-2-7-25(31)26(32)16-20)27(39)19-8-12-38(13-9-19)22-10-14-41-15-11-22/h2,7,16,19,21-24,36H,3-6,8-15,17-18H2,1H3/t21?,23?,24-,29+/m0/s1
InChIKeySORDKHVHDLJQMW-ZIJMMUQSSA-N
MW634.57 g/mol
LogP6.07
Rot. Bonds6

About [4-(trifluoromethyl)cyclohexyl] N-[(3S,4R)-4-(3,4-dichlorophenyl)-3-[1-(oxan-4-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate

[4-(trifluoromethyl)cyclohexyl] N-[(3S,4R)-4-(3,4-dichlorophenyl)-3-[1-(oxan-4-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate (PubChem CID 67323946) has the molecular formula C30H40Cl2F3N3O4 and a molecular weight of 634.57 g/mol. Its IUPAC name is [4-(trifluoromethyl)cyclohexyl] N-[(3S,4R)-4-(3,4-dichlorophenyl)-3-[1-(oxan-4-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Name[4-(trifluoromethyl)cyclohexyl] N-[(3S,4R)-4-(3,4-dichlorophenyl)-3-[1-(oxan-4-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
PubChem CID67323946
Molecular FormulaC30H40Cl2F3N3O4
Molecular Weight634.57 g/mol
Exact Mass633.23
IUPAC Name[4-(trifluoromethyl)cyclohexyl] N-[(3S,4R)-4-(3,4-dichlorophenyl)-3-[1-(oxan-4-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
SMILESCN(C(=O)OC1CCC(C(F)(F)F)CC1)[C@]1(C(=O)C2CCN(C3CCOCC3)CC2)CNC[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C30H40Cl2F3N3O4/c1-37(28(40)42-23-5-3-21(4-6-23)30(33,34)35)29(18-36-17-24(29)20-2-7-25(31)26(32)16-20)27(39)19-8-12-38(13-9-19)22-10-14-41-15-11-22/h2,7,16,19,21-24,36H,3-6,8-15,17-18H2,1H3/t21?,23?,24-,29+/m0/s1
InChIKeySORDKHVHDLJQMW-ZIJMMUQSSA-N
XLogP6.07
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.57
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [4-(trifluoromethyl)cyclohexyl] N-[(3S,4R)-4-(3,4-dichlorophenyl)-3-[1-(oxan-4-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethyl)cyclohexyl] N-[(3S,4R)-4-(3,4-dichlorophenyl)-3-[1-(oxan-4-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate?
The IUPAC name of [4-(trifluoromethyl)cyclohexyl] N-[(3S,4R)-4-(3,4-dichlorophenyl)-3-[1-(oxan-4-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate (CID 67323946) is [4-(trifluoromethyl)cyclohexyl] N-[(3S,4R)-4-(3,4-dichlorophenyl)-3-[1-(oxan-4-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate.
What is the SMILES notation for [4-(trifluoromethyl)cyclohexyl] N-[(3S,4R)-4-(3,4-dichlorophenyl)-3-[1-(oxan-4-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate?
The canonical SMILES for [4-(trifluoromethyl)cyclohexyl] N-[(3S,4R)-4-(3,4-dichlorophenyl)-3-[1-(oxan-4-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate is CN(C(=O)OC1CCC(C(F)(F)F)CC1)[C@]1(C(=O)C2CCN(C3CCOCC3)CC2)CNC[C@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of [4-(trifluoromethyl)cyclohexyl] N-[(3S,4R)-4-(3,4-dichlorophenyl)-3-[1-(oxan-4-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate?
The InChIKey is SORDKHVHDLJQMW-ZIJMMUQSSA-N. The full InChI is InChI=1S/C30H40Cl2F3N3O4/c1-37(28(40)42-23-5-3-21(4-6-23)30(33,34)35)29(18-36-17-24(29)20-2-7-25(31)26(32)16-20)27(39)19-8-12-38(13-9-19)22-10-14-41-15-11-22/h2,7,16,19,21-24,36H,3-6,8-15,17-18H2,1H3/t21?,23?,24-,29+/m0/s1.
What are the key properties of [4-(trifluoromethyl)cyclohexyl] N-[(3S,4R)-4-(3,4-dichlorophenyl)-3-[1-(oxan-4-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate?
[4-(trifluoromethyl)cyclohexyl] N-[(3S,4R)-4-(3,4-dichlorophenyl)-3-[1-(oxan-4-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate has a molecular weight of 634.57 g/mol, XLogP of 6.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethyl)cyclohexyl] N-[(3S,4R)-4-(3,4-dichlorophenyl)-3-[1-(oxan-4-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 67323946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).