1-[4-[4-[4-chloro-2-[3-[5-(difluoromethyl)-4-methylpyrazol-1-yl]piperidin-1-yl]phenyl]phenyl]piperazin-1-yl]-2-fluoro-2-methylpropan-1-one

C30H35ClF3N5O — CID 167104531

IUPAC1-[4-[4-[4-chloro-2-[3-[5-(difluoromethyl)-4-methylpyrazol-1-yl]piperidin-1-yl]phenyl]phenyl]piperazin-1-yl]-2-fluoro-2-methylpropan-1-one
SMILESCc1cnn(C2CCCN(c3cc(Cl)ccc3-c3ccc(N4CCN(C(=O)C(C)(C)F)CC4)cc3)C2)c1C(F)F
InChIInChI=1S/C30H35ClF3N5O/c1-20-18-35-39(27(20)28(32)33)24-5-4-12-38(19-24)26-17-22(31)8-11-25(26)21-6-9-23(10-7-21)36-13-15-37(16-14-36)29(40)30(2,3)34/h6-11,17-18,24,28H,4-5,12-16,19H2,1-3H3
InChIKeyAUSNVXNGGCDPRF-UHFFFAOYSA-N
MW574.09 g/mol
LogP6.69
Rot. Bonds6

About 1-[4-[4-[4-chloro-2-[3-[5-(difluoromethyl)-4-methylpyrazol-1-yl]piperidin-1-yl]phenyl]phenyl]piperazin-1-yl]-2-fluoro-2-methylpropan-1-one

1-[4-[4-[4-chloro-2-[3-[5-(difluoromethyl)-4-methylpyrazol-1-yl]piperidin-1-yl]phenyl]phenyl]piperazin-1-yl]-2-fluoro-2-methylpropan-1-one (PubChem CID 167104531) has the molecular formula C30H35ClF3N5O and a molecular weight of 574.09 g/mol. Its IUPAC name is 1-[4-[4-[4-chloro-2-[3-[5-(difluoromethyl)-4-methylpyrazol-1-yl]piperidin-1-yl]phenyl]phenyl]piperazin-1-yl]-2-fluoro-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-[4-[4-chloro-2-[3-[5-(difluoromethyl)-4-methylpyrazol-1-yl]piperidin-1-yl]phenyl]phenyl]piperazin-1-yl]-2-fluoro-2-methylpropan-1-one
PubChem CID167104531
Molecular FormulaC30H35ClF3N5O
Molecular Weight574.09 g/mol
Exact Mass573.25
IUPAC Name1-[4-[4-[4-chloro-2-[3-[5-(difluoromethyl)-4-methylpyrazol-1-yl]piperidin-1-yl]phenyl]phenyl]piperazin-1-yl]-2-fluoro-2-methylpropan-1-one
SMILESCc1cnn(C2CCCN(c3cc(Cl)ccc3-c3ccc(N4CCN(C(=O)C(C)(C)F)CC4)cc3)C2)c1C(F)F
InChIInChI=1S/C30H35ClF3N5O/c1-20-18-35-39(27(20)28(32)33)24-5-4-12-38(19-24)26-17-22(31)8-11-25(26)21-6-9-23(10-7-21)36-13-15-37(16-14-36)29(40)30(2,3)34/h6-11,17-18,24,28H,4-5,12-16,19H2,1-3H3
InChIKeyAUSNVXNGGCDPRF-UHFFFAOYSA-N
XLogP6.69
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.09
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-[4-[4-chloro-2-[3-[5-(difluoromethyl)-4-methylpyrazol-1-yl]piperidin-1-yl]phenyl]phenyl]piperazin-1-yl]-2-fluoro-2-methylpropan-1-one with MolForge

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Related Compounds

[4-[4-[4-chloro-2-[3-[5-(difluoromethyl)-4-methylpyrazol-1-yl]piperidin-1-yl]phenyl]phenyl]piperazin-1-yl]-(2,2-difluorocyclopropyl)methanone
CID 167104624
2-methylpentan-2-yl 4-[4-[4-chloro-2-[3-[5-(difluoromethyl)-4-ethoxycarbonylpyrazol-1-yl]piperidin-1-yl]phenyl]phenyl]piperazine-1-carboxylate
CID 167106418
ethyl 1-[1-[5-chloro-2-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylate
CID 163396841
1-[4-[4-chloro-2-[3-[5-(difluoromethyl)-4-methylpyrazol-1-yl]piperidin-1-yl]phenyl]phenyl]-4-(spiro[2.2]pentan-2-ylmethyl)piperazine;formic acid
CID 163396894
4-chloro-2-[3-[5-(difluoromethyl)-4-methylpyrazol-1-yl]piperidin-1-yl]phenol
CID 167106705
1-[5-chloro-2-[4-[3-(2-methylpropyl)imidazolidin-3-ium-1-yl]phenyl]phenyl]-3-[5-(difluoromethyl)-4-methylpyrazol-1-yl]piperidine;formic acid
CID 170611571
bis(1-[1-[5-chloro-2-[4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylic acid);1-[(3R)-1-[5-chloro-2-[4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylic acid;hydrochloride
CID 167539365
1-[1-[5-chloro-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylic acid
CID 163396812
1-[1-[5-chloro-2-[4-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylic acid
CID 163396769
ethyl 1-[1-[5-chloro-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylate;2,2,2-trifluoroacetic acid
CID 172763330
1-[1-[5-chloro-2-[4-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylic acid;hydrochloride
CID 163396768
1-[1-[5-chloro-2-[4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(1-fluoroethyl)pyrazole-4-carboxylic acid
CID 167711127

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-chloro-2-[3-[5-(difluoromethyl)-4-methylpyrazol-1-yl]piperidin-1-yl]phenyl]phenyl]piperazin-1-yl]-2-fluoro-2-methylpropan-1-one?
The IUPAC name of 1-[4-[4-[4-chloro-2-[3-[5-(difluoromethyl)-4-methylpyrazol-1-yl]piperidin-1-yl]phenyl]phenyl]piperazin-1-yl]-2-fluoro-2-methylpropan-1-one (CID 167104531) is 1-[4-[4-[4-chloro-2-[3-[5-(difluoromethyl)-4-methylpyrazol-1-yl]piperidin-1-yl]phenyl]phenyl]piperazin-1-yl]-2-fluoro-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-[4-[4-chloro-2-[3-[5-(difluoromethyl)-4-methylpyrazol-1-yl]piperidin-1-yl]phenyl]phenyl]piperazin-1-yl]-2-fluoro-2-methylpropan-1-one?
The canonical SMILES for 1-[4-[4-[4-chloro-2-[3-[5-(difluoromethyl)-4-methylpyrazol-1-yl]piperidin-1-yl]phenyl]phenyl]piperazin-1-yl]-2-fluoro-2-methylpropan-1-one is Cc1cnn(C2CCCN(c3cc(Cl)ccc3-c3ccc(N4CCN(C(=O)C(C)(C)F)CC4)cc3)C2)c1C(F)F.
What is the InChIKey of 1-[4-[4-[4-chloro-2-[3-[5-(difluoromethyl)-4-methylpyrazol-1-yl]piperidin-1-yl]phenyl]phenyl]piperazin-1-yl]-2-fluoro-2-methylpropan-1-one?
The InChIKey is AUSNVXNGGCDPRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClF3N5O/c1-20-18-35-39(27(20)28(32)33)24-5-4-12-38(19-24)26-17-22(31)8-11-25(26)21-6-9-23(10-7-21)36-13-15-37(16-14-36)29(40)30(2,3)34/h6-11,17-18,24,28H,4-5,12-16,19H2,1-3H3.
What are the key properties of 1-[4-[4-[4-chloro-2-[3-[5-(difluoromethyl)-4-methylpyrazol-1-yl]piperidin-1-yl]phenyl]phenyl]piperazin-1-yl]-2-fluoro-2-methylpropan-1-one?
1-[4-[4-[4-chloro-2-[3-[5-(difluoromethyl)-4-methylpyrazol-1-yl]piperidin-1-yl]phenyl]phenyl]piperazin-1-yl]-2-fluoro-2-methylpropan-1-one has a molecular weight of 574.09 g/mol, XLogP of 6.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[4-chloro-2-[3-[5-(difluoromethyl)-4-methylpyrazol-1-yl]piperidin-1-yl]phenyl]phenyl]piperazin-1-yl]-2-fluoro-2-methylpropan-1-one is sourced from PubChem (CID 167104531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).