1-[4-[(1S)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]butyl]benzoyl]piperidine-3-carboxylic acid

C29H32F3N3O4 — CID 175086899

IUPAC1-[4-[(1S)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]butyl]benzoyl]piperidine-3-carboxylic acid
SMILESCCC[C@H](Oc1cc(C)c(-n2cc(C(F)(F)F)cn2)c(C)c1)c1ccc(C(=O)N2CCCC(C(=O)O)C2)cc1
InChIInChI=1S/C29H32F3N3O4/c1-4-6-25(20-8-10-21(11-9-20)27(36)34-12-5-7-22(16-34)28(37)38)39-24-13-18(2)26(19(3)14-24)35-17-23(15-33-35)29(30,31)32/h8-11,13-15,17,22,25H,4-7,12,16H2,1-3H3,(H,37,38)/t22?,25-/m0/s1
InChIKeyZWVMGZGNHFGIGY-TUXUZCGSSA-N
MW543.59 g/mol
LogP6.36
Rot. Bonds8

About 1-[4-[(1S)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]butyl]benzoyl]piperidine-3-carboxylic acid

1-[4-[(1S)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]butyl]benzoyl]piperidine-3-carboxylic acid (PubChem CID 175086899) has the molecular formula C29H32F3N3O4 and a molecular weight of 543.59 g/mol. Its IUPAC name is 1-[4-[(1S)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]butyl]benzoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-[(1S)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]butyl]benzoyl]piperidine-3-carboxylic acid
PubChem CID175086899
Molecular FormulaC29H32F3N3O4
Molecular Weight543.59 g/mol
Exact Mass543.23
IUPAC Name1-[4-[(1S)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]butyl]benzoyl]piperidine-3-carboxylic acid
SMILESCCC[C@H](Oc1cc(C)c(-n2cc(C(F)(F)F)cn2)c(C)c1)c1ccc(C(=O)N2CCCC(C(=O)O)C2)cc1
InChIInChI=1S/C29H32F3N3O4/c1-4-6-25(20-8-10-21(11-9-20)27(36)34-12-5-7-22(16-34)28(37)38)39-24-13-18(2)26(19(3)14-24)35-17-23(15-33-35)29(30,31)32/h8-11,13-15,17,22,25H,4-7,12,16H2,1-3H3,(H,37,38)/t22?,25-/m0/s1
InChIKeyZWVMGZGNHFGIGY-TUXUZCGSSA-N
XLogP6.36
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.59
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-[4-[(1S)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]butyl]benzoyl]piperidine-3-carboxylate
CID 175350151
(3S)-1-(4-methylbenzoyl)piperidine-3-carboxylic acid
CID 42257342
1-[3-(trifluoromethyl)benzoyl]piperidine-3-carboxylic acid
CID 43080840
(3S)-1-(4-propylbenzoyl)piperidine-3-carboxylic acid
CID 98019288
1-[4-(trifluoromethyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 63007152
(3S)-1-[1-(4-methylbenzoyl)piperidine-3-carbonyl]piperidine-3-carboxylic acid
CID 119136477
ethyl (3R)-1-(4-propan-2-ylbenzoyl)piperidine-3-carboxylate
CID 2385973
ethyl 1-(4-tert-butylbenzoyl)piperidine-3-carboxylate
CID 3436669
1-(3-methyl-4-pyrazol-1-ylbenzoyl)piperidine-3-carboxylic acid
CID 122106979
ethyl (3R)-1-(4-benzoylbenzoyl)piperidine-3-carboxylate
CID 30283825
(3S)-1-[1-ethyl-5-(trifluoromethyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid
CID 124576619
(3S)-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoyl]pyrrolidine-3-carboxylic acid
CID 124610315

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1S)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]butyl]benzoyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[4-[(1S)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]butyl]benzoyl]piperidine-3-carboxylic acid (CID 175086899) is 1-[4-[(1S)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]butyl]benzoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[4-[(1S)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]butyl]benzoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[4-[(1S)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]butyl]benzoyl]piperidine-3-carboxylic acid is CCC[C@H](Oc1cc(C)c(-n2cc(C(F)(F)F)cn2)c(C)c1)c1ccc(C(=O)N2CCCC(C(=O)O)C2)cc1.
What is the InChIKey of 1-[4-[(1S)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]butyl]benzoyl]piperidine-3-carboxylic acid?
The InChIKey is ZWVMGZGNHFGIGY-TUXUZCGSSA-N. The full InChI is InChI=1S/C29H32F3N3O4/c1-4-6-25(20-8-10-21(11-9-20)27(36)34-12-5-7-22(16-34)28(37)38)39-24-13-18(2)26(19(3)14-24)35-17-23(15-33-35)29(30,31)32/h8-11,13-15,17,22,25H,4-7,12,16H2,1-3H3,(H,37,38)/t22?,25-/m0/s1.
What are the key properties of 1-[4-[(1S)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]butyl]benzoyl]piperidine-3-carboxylic acid?
1-[4-[(1S)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]butyl]benzoyl]piperidine-3-carboxylic acid has a molecular weight of 543.59 g/mol, XLogP of 6.36, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1S)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]butyl]benzoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 175086899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).