N-[(3R,4S)-4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methyl-4-(trifluoromethyl)pyridine-2-carboxamide

C29H31Cl2F3N4O3 — CID 58009230

IUPACN-[(3R,4S)-4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methyl-4-(trifluoromethyl)pyridine-2-carboxamide
SMILESCN(C(=O)c1cc(C(F)(F)F)ccn1)[C@H]1CN(C(=O)C2CCN(C(=O)C3(C)CC3)CC2)C[C@@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C29H31Cl2F3N4O3/c1-28(8-9-28)27(41)37-11-6-17(7-12-37)25(39)38-15-20(18-3-4-21(30)22(31)13-18)24(16-38)36(2)26(40)23-14-19(5-10-35-23)29(32,33)34/h3-5,10,13-14,17,20,24H,6-9,11-12,15-16H2,1-2H3/t20-,24+/m1/s1
InChIKeyBFSJSIJZFAMURM-YKSBVNFPSA-N
MW611.49 g/mol
LogP5.51
Rot. Bonds5

About N-[(3R,4S)-4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methyl-4-(trifluoromethyl)pyridine-2-carboxamide

N-[(3R,4S)-4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methyl-4-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 58009230) has the molecular formula C29H31Cl2F3N4O3 and a molecular weight of 611.49 g/mol. Its IUPAC name is N-[(3R,4S)-4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methyl-4-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(3R,4S)-4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methyl-4-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID58009230
Molecular FormulaC29H31Cl2F3N4O3
Molecular Weight611.49 g/mol
Exact Mass610.17
IUPAC NameN-[(3R,4S)-4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methyl-4-(trifluoromethyl)pyridine-2-carboxamide
SMILESCN(C(=O)c1cc(C(F)(F)F)ccn1)[C@H]1CN(C(=O)C2CCN(C(=O)C3(C)CC3)CC2)C[C@@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C29H31Cl2F3N4O3/c1-28(8-9-28)27(41)37-11-6-17(7-12-37)25(39)38-15-20(18-3-4-21(30)22(31)13-18)24(16-38)36(2)26(40)23-14-19(5-10-35-23)29(32,33)34/h3-5,10,13-14,17,20,24H,6-9,11-12,15-16H2,1-2H3/t20-,24+/m1/s1
InChIKeyBFSJSIJZFAMURM-YKSBVNFPSA-N
XLogP5.51
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.49
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methyl-4-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[(3R,4S)-4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methyl-4-(trifluoromethyl)pyridine-2-carboxamide (CID 58009230) is N-[(3R,4S)-4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methyl-4-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[(3R,4S)-4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methyl-4-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[(3R,4S)-4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methyl-4-(trifluoromethyl)pyridine-2-carboxamide is CN(C(=O)c1cc(C(F)(F)F)ccn1)[C@H]1CN(C(=O)C2CCN(C(=O)C3(C)CC3)CC2)C[C@@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[(3R,4S)-4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methyl-4-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is BFSJSIJZFAMURM-YKSBVNFPSA-N. The full InChI is InChI=1S/C29H31Cl2F3N4O3/c1-28(8-9-28)27(41)37-11-6-17(7-12-37)25(39)38-15-20(18-3-4-21(30)22(31)13-18)24(16-38)36(2)26(40)23-14-19(5-10-35-23)29(32,33)34/h3-5,10,13-14,17,20,24H,6-9,11-12,15-16H2,1-2H3/t20-,24+/m1/s1.
What are the key properties of N-[(3R,4S)-4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methyl-4-(trifluoromethyl)pyridine-2-carboxamide?
N-[(3R,4S)-4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methyl-4-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 611.49 g/mol, XLogP of 5.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methyl-4-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 58009230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).