5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-3-yl]thiophene-2-carboxamide

C21H18Cl3F3N4OS — CID 155523241

IUPAC5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-3-yl]thiophene-2-carboxamide
SMILESCn1ncc(Cl)c1-c1cc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(Cl)c(C(F)(F)F)c2)sc1Cl
InChIInChI=1S/C21H18Cl3F3N4OS/c1-31-18(15(23)8-29-31)12-7-17(33-19(12)24)20(32)30-16-9-28-5-4-11(16)10-2-3-14(22)13(6-10)21(25,26)27/h2-3,6-8,11,16,28H,4-5,9H2,1H3,(H,30,32)/t11-,16+/m0/s1
InChIKeyPQBSKANMZTVUAJ-MEDUHNTESA-N
MW537.82 g/mol
LogP6.00
Rot. Bonds4

About 5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-3-yl]thiophene-2-carboxamide

5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-3-yl]thiophene-2-carboxamide (PubChem CID 155523241) has the molecular formula C21H18Cl3F3N4OS and a molecular weight of 537.82 g/mol. Its IUPAC name is 5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-3-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-3-yl]thiophene-2-carboxamide
PubChem CID155523241
Molecular FormulaC21H18Cl3F3N4OS
Molecular Weight537.82 g/mol
Exact Mass536.02
IUPAC Name5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-3-yl]thiophene-2-carboxamide
SMILESCn1ncc(Cl)c1-c1cc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(Cl)c(C(F)(F)F)c2)sc1Cl
InChIInChI=1S/C21H18Cl3F3N4OS/c1-31-18(15(23)8-29-31)12-7-17(33-19(12)24)20(32)30-16-9-28-5-4-11(16)10-2-3-14(22)13(6-10)21(25,26)27/h2-3,6-8,11,16,28H,4-5,9H2,1H3,(H,30,32)/t11-,16+/m0/s1
InChIKeyPQBSKANMZTVUAJ-MEDUHNTESA-N
XLogP6.00
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.82
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-3-yl]thiophene-2-carboxamide?
The IUPAC name of 5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-3-yl]thiophene-2-carboxamide (CID 155523241) is 5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-3-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-3-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-3-yl]thiophene-2-carboxamide is Cn1ncc(Cl)c1-c1cc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(Cl)c(C(F)(F)F)c2)sc1Cl.
What is the InChIKey of 5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-3-yl]thiophene-2-carboxamide?
The InChIKey is PQBSKANMZTVUAJ-MEDUHNTESA-N. The full InChI is InChI=1S/C21H18Cl3F3N4OS/c1-31-18(15(23)8-29-31)12-7-17(33-19(12)24)20(32)30-16-9-28-5-4-11(16)10-2-3-14(22)13(6-10)21(25,26)27/h2-3,6-8,11,16,28H,4-5,9H2,1H3,(H,30,32)/t11-,16+/m0/s1.
What are the key properties of 5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-3-yl]thiophene-2-carboxamide?
5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-3-yl]thiophene-2-carboxamide has a molecular weight of 537.82 g/mol, XLogP of 6.00, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-3-yl]thiophene-2-carboxamide is sourced from PubChem (CID 155523241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).