1,1,1-trifluoropropan-2-yl N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate

C26H33ClF3N3O4 — CID 67324995

IUPAC1,1,1-trifluoropropan-2-yl N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
SMILESCC(OC(=O)N(C)[C@]1(C(=O)C2CCN(C(=O)C3(C)CC3)CC2)CNC[C@H]1c1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C26H33ClF3N3O4/c1-16(26(28,29)30)37-23(36)32(3)25(15-31-14-20(25)17-4-6-19(27)7-5-17)21(34)18-8-12-33(13-9-18)22(35)24(2)10-11-24/h4-7,16,18,20,31H,8-15H2,1-3H3/t16?,20-,25+/m0/s1
InChIKeyLOKOPVXWWCDETA-LWZBYRDBSA-N
MW544.01 g/mol
LogP4.39
Rot. Bonds6

About 1,1,1-trifluoropropan-2-yl N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate

1,1,1-trifluoropropan-2-yl N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate (PubChem CID 67324995) has the molecular formula C26H33ClF3N3O4 and a molecular weight of 544.01 g/mol. Its IUPAC name is 1,1,1-trifluoropropan-2-yl N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Name1,1,1-trifluoropropan-2-yl N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
PubChem CID67324995
Molecular FormulaC26H33ClF3N3O4
Molecular Weight544.01 g/mol
Exact Mass543.21
IUPAC Name1,1,1-trifluoropropan-2-yl N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
SMILESCC(OC(=O)N(C)[C@]1(C(=O)C2CCN(C(=O)C3(C)CC3)CC2)CNC[C@H]1c1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C26H33ClF3N3O4/c1-16(26(28,29)30)37-23(36)32(3)25(15-31-14-20(25)17-4-6-19(27)7-5-17)21(34)18-8-12-33(13-9-18)22(35)24(2)10-11-24/h4-7,16,18,20,31H,8-15H2,1-3H3/t16?,20-,25+/m0/s1
InChIKeyLOKOPVXWWCDETA-LWZBYRDBSA-N
XLogP4.39
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.01
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1,1,1-trifluoropropan-2-yl N-[(3S,4R)-4-(4-chlorophenyl)-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 1,1,1-trifluoropropan-2-yl N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate?
The IUPAC name of 1,1,1-trifluoropropan-2-yl N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate (CID 67324995) is 1,1,1-trifluoropropan-2-yl N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate.
What is the SMILES notation for 1,1,1-trifluoropropan-2-yl N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate?
The canonical SMILES for 1,1,1-trifluoropropan-2-yl N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate is CC(OC(=O)N(C)[C@]1(C(=O)C2CCN(C(=O)C3(C)CC3)CC2)CNC[C@H]1c1ccc(Cl)cc1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoropropan-2-yl N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate?
The InChIKey is LOKOPVXWWCDETA-LWZBYRDBSA-N. The full InChI is InChI=1S/C26H33ClF3N3O4/c1-16(26(28,29)30)37-23(36)32(3)25(15-31-14-20(25)17-4-6-19(27)7-5-17)21(34)18-8-12-33(13-9-18)22(35)24(2)10-11-24/h4-7,16,18,20,31H,8-15H2,1-3H3/t16?,20-,25+/m0/s1.
What are the key properties of 1,1,1-trifluoropropan-2-yl N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate?
1,1,1-trifluoropropan-2-yl N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate has a molecular weight of 544.01 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoropropan-2-yl N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 67324995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).