(4,4-difluorocyclohexyl) N-[(3R,4S)-4-(3,4-dichlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate

C29H37Cl2F2N3O4 — CID 67324776

IUPAC(4,4-difluorocyclohexyl) N-[(3R,4S)-4-(3,4-dichlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
SMILESCN(C(=O)OC1CCC(F)(F)CC1)[C@@]1(C(=O)C2CCN(C(=O)C3(C)CC3)CC2)CNC[C@@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C29H37Cl2F2N3O4/c1-27(11-12-27)25(38)36-13-7-18(8-14-36)24(37)29(17-34-16-21(29)19-3-4-22(30)23(31)15-19)35(2)26(39)40-20-5-9-28(32,33)10-6-20/h3-4,15,18,20-21,34H,5-14,16-17H2,1-2H3/t21-,29+/m1/s1
InChIKeyKFNLPQDLJIGLIS-PBBNMVCDSA-N
MW600.53 g/mol
LogP5.67
Rot. Bonds6

About (4,4-difluorocyclohexyl) N-[(3R,4S)-4-(3,4-dichlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate

(4,4-difluorocyclohexyl) N-[(3R,4S)-4-(3,4-dichlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate (PubChem CID 67324776) has the molecular formula C29H37Cl2F2N3O4 and a molecular weight of 600.53 g/mol. Its IUPAC name is (4,4-difluorocyclohexyl) N-[(3R,4S)-4-(3,4-dichlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Name(4,4-difluorocyclohexyl) N-[(3R,4S)-4-(3,4-dichlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
PubChem CID67324776
Molecular FormulaC29H37Cl2F2N3O4
Molecular Weight600.53 g/mol
Exact Mass599.21
IUPAC Name(4,4-difluorocyclohexyl) N-[(3R,4S)-4-(3,4-dichlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
SMILESCN(C(=O)OC1CCC(F)(F)CC1)[C@@]1(C(=O)C2CCN(C(=O)C3(C)CC3)CC2)CNC[C@@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C29H37Cl2F2N3O4/c1-27(11-12-27)25(38)36-13-7-18(8-14-36)24(37)29(17-34-16-21(29)19-3-4-22(30)23(31)15-19)35(2)26(39)40-20-5-9-28(32,33)10-6-20/h3-4,15,18,20-21,34H,5-14,16-17H2,1-2H3/t21-,29+/m1/s1
InChIKeyKFNLPQDLJIGLIS-PBBNMVCDSA-N
XLogP5.67
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.53
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (4,4-difluorocyclohexyl) N-[(3R,4S)-4-(3,4-dichlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate?
The IUPAC name of (4,4-difluorocyclohexyl) N-[(3R,4S)-4-(3,4-dichlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate (CID 67324776) is (4,4-difluorocyclohexyl) N-[(3R,4S)-4-(3,4-dichlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate.
What is the SMILES notation for (4,4-difluorocyclohexyl) N-[(3R,4S)-4-(3,4-dichlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate?
The canonical SMILES for (4,4-difluorocyclohexyl) N-[(3R,4S)-4-(3,4-dichlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate is CN(C(=O)OC1CCC(F)(F)CC1)[C@@]1(C(=O)C2CCN(C(=O)C3(C)CC3)CC2)CNC[C@@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (4,4-difluorocyclohexyl) N-[(3R,4S)-4-(3,4-dichlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate?
The InChIKey is KFNLPQDLJIGLIS-PBBNMVCDSA-N. The full InChI is InChI=1S/C29H37Cl2F2N3O4/c1-27(11-12-27)25(38)36-13-7-18(8-14-36)24(37)29(17-34-16-21(29)19-3-4-22(30)23(31)15-19)35(2)26(39)40-20-5-9-28(32,33)10-6-20/h3-4,15,18,20-21,34H,5-14,16-17H2,1-2H3/t21-,29+/m1/s1.
What are the key properties of (4,4-difluorocyclohexyl) N-[(3R,4S)-4-(3,4-dichlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate?
(4,4-difluorocyclohexyl) N-[(3R,4S)-4-(3,4-dichlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate has a molecular weight of 600.53 g/mol, XLogP of 5.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluorocyclohexyl) N-[(3R,4S)-4-(3,4-dichlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 67324776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).