N-(3-chloro-2-methylphenyl)-1-[4-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxamide

C27H25ClFN3O2S — CID 20886047

IUPACN-(3-chloro-2-methylphenyl)-1-[4-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxamide
SMILESCc1c(Cl)cccc1NC(=O)C1CCN(C(=O)c2cc3sccc3n2Cc2ccc(F)cc2)CC1
InChIInChI=1S/C27H25ClFN3O2S/c1-17-21(28)3-2-4-22(17)30-26(33)19-9-12-31(13-10-19)27(34)24-15-25-23(11-14-35-25)32(24)16-18-5-7-20(29)8-6-18/h2-8,11,14-15,19H,9-10,12-13,16H2,1H3,(H,30,33)
InChIKeyFQOKSLAMWIZLST-UHFFFAOYSA-N
MW510.03 g/mol
LogP6.34
Rot. Bonds5

About N-(3-chloro-2-methylphenyl)-1-[4-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxamide

N-(3-chloro-2-methylphenyl)-1-[4-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxamide (PubChem CID 20886047) has the molecular formula C27H25ClFN3O2S and a molecular weight of 510.03 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-1-[4-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-1-[4-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxamide
PubChem CID20886047
Molecular FormulaC27H25ClFN3O2S
Molecular Weight510.03 g/mol
Exact Mass509.13
IUPAC NameN-(3-chloro-2-methylphenyl)-1-[4-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxamide
SMILESCc1c(Cl)cccc1NC(=O)C1CCN(C(=O)c2cc3sccc3n2Cc2ccc(F)cc2)CC1
InChIInChI=1S/C27H25ClFN3O2S/c1-17-21(28)3-2-4-22(17)30-26(33)19-9-12-31(13-10-19)27(34)24-15-25-23(11-14-35-25)32(24)16-18-5-7-20(29)8-6-18/h2-8,11,14-15,19H,9-10,12-13,16H2,1H3,(H,30,33)
InChIKeyFQOKSLAMWIZLST-UHFFFAOYSA-N
XLogP6.34
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.03
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-benzylpiperidin-1-yl)-[4-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrol-5-yl]methanone
CID 1427980
N-(cyclopropylmethyl)-1-[4-[(4-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxamide
CID 127038782
ethyl 1-[4-[(4-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxylate
CID 46038954
(4-benzylthieno[3,2-b]pyrrol-5-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 3225159
ethyl 1-[4-[(3-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxylate
CID 46038973
N-(3-chloro-2-methylphenyl)-1-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 43921645
N-(2,3-dimethylphenyl)-1-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
CID 45012649
ethyl 1-[4-[(4-fluorophenyl)methyl]-2-methylthieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxylate
CID 46039420
4-[(4-fluorophenyl)methyl]-N-(4-methylcyclohexyl)thieno[3,2-b]pyrrole-5-carboxamide
CID 20877117
N-(3-chloro-2-methylphenyl)-1-[(4-fluorophenyl)methylsulfonyl]piperidine-3-carboxamide
CID 50811103
N-(2,3-dichlorophenyl)-1-(4-fluorobenzoyl)piperidine-4-carboxamide
CID 1327552
(4-benzylthieno[3,2-b]pyrrol-5-yl)-(4-cyclopentylpiperazin-1-yl)methanone
CID 3225183

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-1-[4-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-1-[4-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxamide (CID 20886047) is N-(3-chloro-2-methylphenyl)-1-[4-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-1-[4-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-1-[4-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxamide is Cc1c(Cl)cccc1NC(=O)C1CCN(C(=O)c2cc3sccc3n2Cc2ccc(F)cc2)CC1.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-1-[4-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxamide?
The InChIKey is FQOKSLAMWIZLST-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClFN3O2S/c1-17-21(28)3-2-4-22(17)30-26(33)19-9-12-31(13-10-19)27(34)24-15-25-23(11-14-35-25)32(24)16-18-5-7-20(29)8-6-18/h2-8,11,14-15,19H,9-10,12-13,16H2,1H3,(H,30,33).
What are the key properties of N-(3-chloro-2-methylphenyl)-1-[4-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxamide?
N-(3-chloro-2-methylphenyl)-1-[4-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxamide has a molecular weight of 510.03 g/mol, XLogP of 6.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-1-[4-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxamide is sourced from PubChem (CID 20886047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).