6-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-methyl-N-(thietan-2-ylmethyl)pyridine-3-carboxamide

C22H22Cl2F3N3OS — CID 56960621

IUPAC6-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-methyl-N-(thietan-2-ylmethyl)pyridine-3-carboxamide
SMILESCc1nc(N2CCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NCC1CCS1
InChIInChI=1S/C22H22Cl2F3N3OS/c1-13-18(20(31)28-11-17-4-7-32-17)2-3-19(29-13)30-6-5-21(12-30,22(25,26)27)14-8-15(23)10-16(24)9-14/h2-3,8-10,17H,4-7,11-12H2,1H3,(H,28,31)
InChIKeyCWDWVVXFDPVEAF-UHFFFAOYSA-N
MW504.41 g/mol
LogP5.64
Rot. Bonds5

About 6-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-methyl-N-(thietan-2-ylmethyl)pyridine-3-carboxamide

6-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-methyl-N-(thietan-2-ylmethyl)pyridine-3-carboxamide (PubChem CID 56960621) has the molecular formula C22H22Cl2F3N3OS and a molecular weight of 504.41 g/mol. Its IUPAC name is 6-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-methyl-N-(thietan-2-ylmethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-methyl-N-(thietan-2-ylmethyl)pyridine-3-carboxamide
PubChem CID56960621
Molecular FormulaC22H22Cl2F3N3OS
Molecular Weight504.41 g/mol
Exact Mass503.08
IUPAC Name6-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-methyl-N-(thietan-2-ylmethyl)pyridine-3-carboxamide
SMILESCc1nc(N2CCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NCC1CCS1
InChIInChI=1S/C22H22Cl2F3N3OS/c1-13-18(20(31)28-11-17-4-7-32-17)2-3-19(29-13)30-6-5-21(12-30,22(25,26)27)14-8-15(23)10-16(24)9-14/h2-3,8-10,17H,4-7,11-12H2,1H3,(H,28,31)
InChIKeyCWDWVVXFDPVEAF-UHFFFAOYSA-N
XLogP5.64
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.41
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 6-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-methylpyridine-3-carboxylate
CID 25100544
2-chloro-6-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]pyridine-3-carboxylic acid
CID 25100397
2-chloro-6-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-3-methylpyridine
CID 25100545
6-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-3-fluoropyridine-2-carbonitrile
CID 25100546
6-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-4-methyl-N-(1-oxothietan-3-yl)pyridine-3-carboxamide
CID 56960753
[2-methyl-6-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]methanamine
CID 87158597
N-[[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]methyl]propanamide
CID 87158529
2-chloro-N-[[2-chloro-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methyl]acetamide
CID 45376023
N-[[2-chloro-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methyl]-N-methylacetamide
CID 58218888
3-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-nitrobenzoic acid
CID 151553471
N-[[2-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]cyclopropanecarboxamide
CID 87159220
[6-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)-3-pyridinyl]methanamine
CID 88585370

Frequently Asked Questions

What is the IUPAC name of 6-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-methyl-N-(thietan-2-ylmethyl)pyridine-3-carboxamide?
The IUPAC name of 6-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-methyl-N-(thietan-2-ylmethyl)pyridine-3-carboxamide (CID 56960621) is 6-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-methyl-N-(thietan-2-ylmethyl)pyridine-3-carboxamide.
What is the SMILES notation for 6-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-methyl-N-(thietan-2-ylmethyl)pyridine-3-carboxamide?
The canonical SMILES for 6-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-methyl-N-(thietan-2-ylmethyl)pyridine-3-carboxamide is Cc1nc(N2CCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NCC1CCS1.
What is the InChIKey of 6-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-methyl-N-(thietan-2-ylmethyl)pyridine-3-carboxamide?
The InChIKey is CWDWVVXFDPVEAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2F3N3OS/c1-13-18(20(31)28-11-17-4-7-32-17)2-3-19(29-13)30-6-5-21(12-30,22(25,26)27)14-8-15(23)10-16(24)9-14/h2-3,8-10,17H,4-7,11-12H2,1H3,(H,28,31).
What are the key properties of 6-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-methyl-N-(thietan-2-ylmethyl)pyridine-3-carboxamide?
6-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-methyl-N-(thietan-2-ylmethyl)pyridine-3-carboxamide has a molecular weight of 504.41 g/mol, XLogP of 5.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-methyl-N-(thietan-2-ylmethyl)pyridine-3-carboxamide is sourced from PubChem (CID 56960621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).