4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-3-yl]benzamide;hydrochloride

C23H22Cl3F3N4O — CID 155531356

IUPAC4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-3-yl]benzamide;hydrochloride
SMILESCl.Cn1ncc(Cl)c1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C23H21Cl2F3N4O.ClH/c1-32-21(19(25)11-30-32)13-2-4-14(5-3-13)22(33)31-20-12-29-9-8-16(20)15-6-7-18(24)17(10-15)23(26,27)28;/h2-7,10-11,16,20,29H,8-9,12H2,1H3,(H,31,33);1H/t16-,20+;/m0./s1
InChIKeyMQRNIVLGEVNYLR-VASSOYJASA-N
MW533.81 g/mol
LogP5.71
Rot. Bonds4

About 4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-3-yl]benzamide;hydrochloride

4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-3-yl]benzamide;hydrochloride (PubChem CID 155531356) has the molecular formula C23H22Cl3F3N4O and a molecular weight of 533.81 g/mol. Its IUPAC name is 4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-3-yl]benzamide;hydrochloride.

Molecular Properties

Compound Name4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-3-yl]benzamide;hydrochloride
PubChem CID155531356
Molecular FormulaC23H22Cl3F3N4O
Molecular Weight533.81 g/mol
Exact Mass532.08
IUPAC Name4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-3-yl]benzamide;hydrochloride
SMILESCl.Cn1ncc(Cl)c1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C23H21Cl2F3N4O.ClH/c1-32-21(19(25)11-30-32)13-2-4-14(5-3-13)22(33)31-20-12-29-9-8-16(20)15-6-7-18(24)17(10-15)23(26,27)28;/h2-7,10-11,16,20,29H,8-9,12H2,1H3,(H,31,33);1H/t16-,20+;/m0./s1
InChIKeyMQRNIVLGEVNYLR-VASSOYJASA-N
XLogP5.71
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.81
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-3-yl]benzamide;hydrochloride?
The IUPAC name of 4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-3-yl]benzamide;hydrochloride (CID 155531356) is 4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-3-yl]benzamide;hydrochloride.
What is the SMILES notation for 4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-3-yl]benzamide;hydrochloride?
The canonical SMILES for 4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-3-yl]benzamide;hydrochloride is Cl.Cn1ncc(Cl)c1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(Cl)c(C(F)(F)F)c2)cc1.
What is the InChIKey of 4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-3-yl]benzamide;hydrochloride?
The InChIKey is MQRNIVLGEVNYLR-VASSOYJASA-N. The full InChI is InChI=1S/C23H21Cl2F3N4O.ClH/c1-32-21(19(25)11-30-32)13-2-4-14(5-3-13)22(33)31-20-12-29-9-8-16(20)15-6-7-18(24)17(10-15)23(26,27)28;/h2-7,10-11,16,20,29H,8-9,12H2,1H3,(H,31,33);1H/t16-,20+;/m0./s1.
What are the key properties of 4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-3-yl]benzamide;hydrochloride?
4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-3-yl]benzamide;hydrochloride has a molecular weight of 533.81 g/mol, XLogP of 5.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-3-yl]benzamide;hydrochloride is sourced from PubChem (CID 155531356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).