tert-butyl 4-[1-(3-fluorophenyl)-4-[4-(3-methoxyphenyl)piperazine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate

C31H38FN5O4 — CID 46281376

IUPACtert-butyl 4-[1-(3-fluorophenyl)-4-[4-(3-methoxyphenyl)piperazine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate
SMILESCOc1cccc(N2CCN(C(=O)c3cnn(-c4cccc(F)c4)c3C3CCN(C(=O)OC(C)(C)C)CC3)CC2)c1
InChIInChI=1S/C31H38FN5O4/c1-31(2,3)41-30(39)36-13-11-22(12-14-36)28-27(21-33-37(28)25-9-5-7-23(32)19-25)29(38)35-17-15-34(16-18-35)24-8-6-10-26(20-24)40-4/h5-10,19-22H,11-18H2,1-4H3
InChIKeyMBCSXGMETYYRHP-UHFFFAOYSA-N
MW563.67 g/mol
LogP5.10
Rot. Bonds5

About tert-butyl 4-[1-(3-fluorophenyl)-4-[4-(3-methoxyphenyl)piperazine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate

tert-butyl 4-[1-(3-fluorophenyl)-4-[4-(3-methoxyphenyl)piperazine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate (PubChem CID 46281376) has the molecular formula C31H38FN5O4 and a molecular weight of 563.67 g/mol. Its IUPAC name is tert-butyl 4-[1-(3-fluorophenyl)-4-[4-(3-methoxyphenyl)piperazine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(3-fluorophenyl)-4-[4-(3-methoxyphenyl)piperazine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate
PubChem CID46281376
Molecular FormulaC31H38FN5O4
Molecular Weight563.67 g/mol
Exact Mass563.29
IUPAC Nametert-butyl 4-[1-(3-fluorophenyl)-4-[4-(3-methoxyphenyl)piperazine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate
SMILESCOc1cccc(N2CCN(C(=O)c3cnn(-c4cccc(F)c4)c3C3CCN(C(=O)OC(C)(C)C)CC3)CC2)c1
InChIInChI=1S/C31H38FN5O4/c1-31(2,3)41-30(39)36-13-11-22(12-14-36)28-27(21-33-37(28)25-9-5-7-23(32)19-25)29(38)35-17-15-34(16-18-35)24-8-6-10-26(20-24)40-4/h5-10,19-22H,11-18H2,1-4H3
InChIKeyMBCSXGMETYYRHP-UHFFFAOYSA-N
XLogP5.10
TPSA80.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.67
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(3-fluorophenyl)-4-[4-(3-methoxyphenyl)piperazine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(3-fluorophenyl)-4-[4-(3-methoxyphenyl)piperazine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate (CID 46281376) is tert-butyl 4-[1-(3-fluorophenyl)-4-[4-(3-methoxyphenyl)piperazine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(3-fluorophenyl)-4-[4-(3-methoxyphenyl)piperazine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(3-fluorophenyl)-4-[4-(3-methoxyphenyl)piperazine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate is COc1cccc(N2CCN(C(=O)c3cnn(-c4cccc(F)c4)c3C3CCN(C(=O)OC(C)(C)C)CC3)CC2)c1.
What is the InChIKey of tert-butyl 4-[1-(3-fluorophenyl)-4-[4-(3-methoxyphenyl)piperazine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate?
The InChIKey is MBCSXGMETYYRHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38FN5O4/c1-31(2,3)41-30(39)36-13-11-22(12-14-36)28-27(21-33-37(28)25-9-5-7-23(32)19-25)29(38)35-17-15-34(16-18-35)24-8-6-10-26(20-24)40-4/h5-10,19-22H,11-18H2,1-4H3.
What are the key properties of tert-butyl 4-[1-(3-fluorophenyl)-4-[4-(3-methoxyphenyl)piperazine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate?
tert-butyl 4-[1-(3-fluorophenyl)-4-[4-(3-methoxyphenyl)piperazine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate has a molecular weight of 563.67 g/mol, XLogP of 5.10, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(3-fluorophenyl)-4-[4-(3-methoxyphenyl)piperazine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 46281376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).