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

C30H39Cl2F2N3O4 — CID 67325440

IUPAC(4,4-difluorocyclohexyl)methyl N-[(3R,4S)-4-(3,4-dichlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
SMILESCN(C(=O)OCC1CCC(F)(F)CC1)[C@@]1(C(=O)C2CCN(C(=O)C3(C)CC3)CC2)CNC[C@@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C30H39Cl2F2N3O4/c1-28(11-12-28)26(39)37-13-7-20(8-14-37)25(38)30(18-35-16-22(30)21-3-4-23(31)24(32)15-21)36(2)27(40)41-17-19-5-9-29(33,34)10-6-19/h3-4,15,19-20,22,35H,5-14,16-18H2,1-2H3/t22-,30+/m1/s1
InChIKeyRRMCDMJKCHAPBS-RCRUUEGKSA-N
MW614.56 g/mol
LogP5.92
Rot. Bonds7

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

(4,4-difluorocyclohexyl)methyl N-[(3R,4S)-4-(3,4-dichlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate (PubChem CID 67325440) has the molecular formula C30H39Cl2F2N3O4 and a molecular weight of 614.56 g/mol. Its IUPAC name is (4,4-difluorocyclohexyl)methyl 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)methyl N-[(3R,4S)-4-(3,4-dichlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
PubChem CID67325440
Molecular FormulaC30H39Cl2F2N3O4
Molecular Weight614.56 g/mol
Exact Mass613.23
IUPAC Name(4,4-difluorocyclohexyl)methyl N-[(3R,4S)-4-(3,4-dichlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
SMILESCN(C(=O)OCC1CCC(F)(F)CC1)[C@@]1(C(=O)C2CCN(C(=O)C3(C)CC3)CC2)CNC[C@@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C30H39Cl2F2N3O4/c1-28(11-12-28)26(39)37-13-7-20(8-14-37)25(38)30(18-35-16-22(30)21-3-4-23(31)24(32)15-21)36(2)27(40)41-17-19-5-9-29(33,34)10-6-19/h3-4,15,19-20,22,35H,5-14,16-18H2,1-2H3/t22-,30+/m1/s1
InChIKeyRRMCDMJKCHAPBS-RCRUUEGKSA-N
XLogP5.92
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.56
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4,4-difluorocyclohexyl)methyl 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)methyl 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)methyl N-[(3R,4S)-4-(3,4-dichlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate (CID 67325440) is (4,4-difluorocyclohexyl)methyl 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)methyl 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)methyl N-[(3R,4S)-4-(3,4-dichlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate is CN(C(=O)OCC1CCC(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)methyl N-[(3R,4S)-4-(3,4-dichlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate?
The InChIKey is RRMCDMJKCHAPBS-RCRUUEGKSA-N. The full InChI is InChI=1S/C30H39Cl2F2N3O4/c1-28(11-12-28)26(39)37-13-7-20(8-14-37)25(38)30(18-35-16-22(30)21-3-4-23(31)24(32)15-21)36(2)27(40)41-17-19-5-9-29(33,34)10-6-19/h3-4,15,19-20,22,35H,5-14,16-18H2,1-2H3/t22-,30+/m1/s1.
What are the key properties of (4,4-difluorocyclohexyl)methyl N-[(3R,4S)-4-(3,4-dichlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate?
(4,4-difluorocyclohexyl)methyl N-[(3R,4S)-4-(3,4-dichlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate has a molecular weight of 614.56 g/mol, XLogP of 5.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluorocyclohexyl)methyl N-[(3R,4S)-4-(3,4-dichlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 67325440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).