1-[4-(2-chloro-3,4,5-trifluorophenyl)piperidin-1-yl]-2-[3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]ethanone

C26H30ClF3N4O3 — CID 150475351

IUPAC1-[4-(2-chloro-3,4,5-trifluorophenyl)piperidin-1-yl]-2-[3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]ethanone
SMILESC[C@@H]1CN(C(=O)c2nn(CC(=O)N3CCC(c4cc(F)c(F)c(F)c4Cl)CC3)c3c2CCC3)C[C@H](C)O1
InChIInChI=1S/C26H30ClF3N4O3/c1-14-11-33(12-15(2)37-14)26(36)25-17-4-3-5-20(17)34(31-25)13-21(35)32-8-6-16(7-9-32)18-10-19(28)23(29)24(30)22(18)27/h10,14-16H,3-9,11-13H2,1-2H3/t14-,15+
InChIKeyHSRBNOSTWKMSMN-GASCZTMLSA-N
MW539.00 g/mol
LogP4.10
Rot. Bonds4

About 1-[4-(2-chloro-3,4,5-trifluorophenyl)piperidin-1-yl]-2-[3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]ethanone

1-[4-(2-chloro-3,4,5-trifluorophenyl)piperidin-1-yl]-2-[3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]ethanone (PubChem CID 150475351) has the molecular formula C26H30ClF3N4O3 and a molecular weight of 539.00 g/mol. Its IUPAC name is 1-[4-(2-chloro-3,4,5-trifluorophenyl)piperidin-1-yl]-2-[3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(2-chloro-3,4,5-trifluorophenyl)piperidin-1-yl]-2-[3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]ethanone
PubChem CID150475351
Molecular FormulaC26H30ClF3N4O3
Molecular Weight539.00 g/mol
Exact Mass538.20
IUPAC Name1-[4-(2-chloro-3,4,5-trifluorophenyl)piperidin-1-yl]-2-[3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]ethanone
SMILESC[C@@H]1CN(C(=O)c2nn(CC(=O)N3CCC(c4cc(F)c(F)c(F)c4Cl)CC3)c3c2CCC3)C[C@H](C)O1
InChIInChI=1S/C26H30ClF3N4O3/c1-14-11-33(12-15(2)37-14)26(36)25-17-4-3-5-20(17)34(31-25)13-21(35)32-8-6-16(7-9-32)18-10-19(28)23(29)24(30)22(18)27/h10,14-16H,3-9,11-13H2,1-2H3/t14-,15+
InChIKeyHSRBNOSTWKMSMN-GASCZTMLSA-N
XLogP4.10
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.00
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-chloro-3,4,5-trifluorophenyl)piperidin-1-yl]-2-[3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]ethanone?
The IUPAC name of 1-[4-(2-chloro-3,4,5-trifluorophenyl)piperidin-1-yl]-2-[3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]ethanone (CID 150475351) is 1-[4-(2-chloro-3,4,5-trifluorophenyl)piperidin-1-yl]-2-[3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-[4-(2-chloro-3,4,5-trifluorophenyl)piperidin-1-yl]-2-[3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]ethanone?
The canonical SMILES for 1-[4-(2-chloro-3,4,5-trifluorophenyl)piperidin-1-yl]-2-[3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]ethanone is C[C@@H]1CN(C(=O)c2nn(CC(=O)N3CCC(c4cc(F)c(F)c(F)c4Cl)CC3)c3c2CCC3)C[C@H](C)O1.
What is the InChIKey of 1-[4-(2-chloro-3,4,5-trifluorophenyl)piperidin-1-yl]-2-[3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]ethanone?
The InChIKey is HSRBNOSTWKMSMN-GASCZTMLSA-N. The full InChI is InChI=1S/C26H30ClF3N4O3/c1-14-11-33(12-15(2)37-14)26(36)25-17-4-3-5-20(17)34(31-25)13-21(35)32-8-6-16(7-9-32)18-10-19(28)23(29)24(30)22(18)27/h10,14-16H,3-9,11-13H2,1-2H3/t14-,15+.
What are the key properties of 1-[4-(2-chloro-3,4,5-trifluorophenyl)piperidin-1-yl]-2-[3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]ethanone?
1-[4-(2-chloro-3,4,5-trifluorophenyl)piperidin-1-yl]-2-[3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]ethanone has a molecular weight of 539.00 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-chloro-3,4,5-trifluorophenyl)piperidin-1-yl]-2-[3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]ethanone is sourced from PubChem (CID 150475351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).