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

C26H32Cl2F3N3O4 — CID 67324634

IUPAC3,3,3-trifluoropropyl N-[(3R,4S)-4-(3,4-dichlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
SMILESCN(C(=O)OCCC(F)(F)F)[C@@]1(C(=O)C2CCN(C(=O)C3(C)CC3)CC2)CNC[C@@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C26H32Cl2F3N3O4/c1-24(7-8-24)22(36)34-10-5-16(6-11-34)21(35)25(33(2)23(37)38-12-9-26(29,30)31)15-32-14-18(25)17-3-4-19(27)20(28)13-17/h3-4,13,16,18,32H,5-12,14-15H2,1-2H3/t18-,25+/m1/s1
InChIKeyBHDNSCJJNAPZML-CJAUYULYSA-N
MW578.46 g/mol
LogP5.05
Rot. Bonds7

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

3,3,3-trifluoropropyl N-[(3R,4S)-4-(3,4-dichlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate (PubChem CID 67324634) has the molecular formula C26H32Cl2F3N3O4 and a molecular weight of 578.46 g/mol. Its IUPAC name is 3,3,3-trifluoropropyl N-[(3R,4S)-4-(3,4-dichlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Name3,3,3-trifluoropropyl N-[(3R,4S)-4-(3,4-dichlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
PubChem CID67324634
Molecular FormulaC26H32Cl2F3N3O4
Molecular Weight578.46 g/mol
Exact Mass577.17
IUPAC Name3,3,3-trifluoropropyl N-[(3R,4S)-4-(3,4-dichlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
SMILESCN(C(=O)OCCC(F)(F)F)[C@@]1(C(=O)C2CCN(C(=O)C3(C)CC3)CC2)CNC[C@@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C26H32Cl2F3N3O4/c1-24(7-8-24)22(36)34-10-5-16(6-11-34)21(35)25(33(2)23(37)38-12-9-26(29,30)31)15-32-14-18(25)17-3-4-19(27)20(28)13-17/h3-4,13,16,18,32H,5-12,14-15H2,1-2H3/t18-,25+/m1/s1
InChIKeyBHDNSCJJNAPZML-CJAUYULYSA-N
XLogP5.05
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.46
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoropropyl N-[(3R,4S)-4-(3,4-dichlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate?
The IUPAC name of 3,3,3-trifluoropropyl N-[(3R,4S)-4-(3,4-dichlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate (CID 67324634) is 3,3,3-trifluoropropyl 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 3,3,3-trifluoropropyl N-[(3R,4S)-4-(3,4-dichlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate?
The canonical SMILES for 3,3,3-trifluoropropyl N-[(3R,4S)-4-(3,4-dichlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate is CN(C(=O)OCCC(F)(F)F)[C@@]1(C(=O)C2CCN(C(=O)C3(C)CC3)CC2)CNC[C@@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3,3,3-trifluoropropyl N-[(3R,4S)-4-(3,4-dichlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate?
The InChIKey is BHDNSCJJNAPZML-CJAUYULYSA-N. The full InChI is InChI=1S/C26H32Cl2F3N3O4/c1-24(7-8-24)22(36)34-10-5-16(6-11-34)21(35)25(33(2)23(37)38-12-9-26(29,30)31)15-32-14-18(25)17-3-4-19(27)20(28)13-17/h3-4,13,16,18,32H,5-12,14-15H2,1-2H3/t18-,25+/m1/s1.
What are the key properties of 3,3,3-trifluoropropyl N-[(3R,4S)-4-(3,4-dichlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate?
3,3,3-trifluoropropyl N-[(3R,4S)-4-(3,4-dichlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate has a molecular weight of 578.46 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoropropyl N-[(3R,4S)-4-(3,4-dichlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 67324634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).