4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]benzamide

C22H21ClF2N4O — CID 155514612

IUPAC4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]benzamide
SMILESCn1ncc(Cl)c1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C22H21ClF2N4O/c1-29-21(17(23)11-27-29)13-2-4-14(5-3-13)22(30)28-20-12-26-9-8-16(20)15-6-7-18(24)19(25)10-15/h2-7,10-11,16,20,26H,8-9,12H2,1H3,(H,28,30)/t16-,20+/m0/s1
InChIKeyACOOHGYWFGWCLK-OXJNMPFZSA-N
MW430.89 g/mol
LogP3.89
Rot. Bonds4

About 4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]benzamide

4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]benzamide (PubChem CID 155514612) has the molecular formula C22H21ClF2N4O and a molecular weight of 430.89 g/mol. Its IUPAC name is 4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]benzamide.

Molecular Properties

Compound Name4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]benzamide
PubChem CID155514612
Molecular FormulaC22H21ClF2N4O
Molecular Weight430.89 g/mol
Exact Mass430.14
IUPAC Name4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]benzamide
SMILESCn1ncc(Cl)c1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C22H21ClF2N4O/c1-29-21(17(23)11-27-29)13-2-4-14(5-3-13)22(30)28-20-12-26-9-8-16(20)15-6-7-18(24)19(25)10-15/h2-7,10-11,16,20,26H,8-9,12H2,1H3,(H,28,30)/t16-,20+/m0/s1
InChIKeyACOOHGYWFGWCLK-OXJNMPFZSA-N
XLogP3.89
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.89
LogP ≤ 53.89
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-(3,4-difluorophenyl)piperidin-3-yl]benzamide?
The IUPAC name of 4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]benzamide (CID 155514612) is 4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]benzamide.
What is the SMILES notation for 4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]benzamide?
The canonical SMILES for 4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]benzamide is Cn1ncc(Cl)c1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(F)c(F)c2)cc1.
What is the InChIKey of 4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]benzamide?
The InChIKey is ACOOHGYWFGWCLK-OXJNMPFZSA-N. The full InChI is InChI=1S/C22H21ClF2N4O/c1-29-21(17(23)11-27-29)13-2-4-14(5-3-13)22(30)28-20-12-26-9-8-16(20)15-6-7-18(24)19(25)10-15/h2-7,10-11,16,20,26H,8-9,12H2,1H3,(H,28,30)/t16-,20+/m0/s1.
What are the key properties of 4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]benzamide?
4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]benzamide has a molecular weight of 430.89 g/mol, XLogP of 3.89, 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-(3,4-difluorophenyl)piperidin-3-yl]benzamide is sourced from PubChem (CID 155514612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).