1-(1-phenyl-2-pyrazol-1-ylethyl)-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea

C29H31F3N6O — CID 45273801

IUPAC1-(1-phenyl-2-pyrazol-1-ylethyl)-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea
SMILESO=C(NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)NC(Cn1cccn1)c1ccccc1
InChIInChI=1S/C29H31F3N6O/c30-29(31,32)24-7-9-26(10-8-24)37-18-11-22(20-37)19-36-16-12-25(13-17-36)34-28(39)35-27(21-38-15-4-14-33-38)23-5-2-1-3-6-23/h1-11,14-15,18,20,25,27H,12-13,16-17,19,21H2,(H2,34,35,39)
InChIKeyTZAVEMGJPFYKKA-UHFFFAOYSA-N
MW536.60 g/mol
LogP5.40
Rot. Bonds8

About 1-(1-phenyl-2-pyrazol-1-ylethyl)-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea

1-(1-phenyl-2-pyrazol-1-ylethyl)-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea (PubChem CID 45273801) has the molecular formula C29H31F3N6O and a molecular weight of 536.60 g/mol. Its IUPAC name is 1-(1-phenyl-2-pyrazol-1-ylethyl)-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea.

Molecular Properties

Compound Name1-(1-phenyl-2-pyrazol-1-ylethyl)-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea
PubChem CID45273801
Molecular FormulaC29H31F3N6O
Molecular Weight536.60 g/mol
Exact Mass536.25
IUPAC Name1-(1-phenyl-2-pyrazol-1-ylethyl)-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea
SMILESO=C(NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)NC(Cn1cccn1)c1ccccc1
InChIInChI=1S/C29H31F3N6O/c30-29(31,32)24-7-9-26(10-8-24)37-18-11-22(20-37)19-36-16-12-25(13-17-36)34-28(39)35-27(21-38-15-4-14-33-38)23-5-2-1-3-6-23/h1-11,14-15,18,20,25,27H,12-13,16-17,19,21H2,(H2,34,35,39)
InChIKeyTZAVEMGJPFYKKA-UHFFFAOYSA-N
XLogP5.40
TPSA67.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.60
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1-phenyl-2-pyrazol-1-ylethyl)-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea?
The IUPAC name of 1-(1-phenyl-2-pyrazol-1-ylethyl)-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea (CID 45273801) is 1-(1-phenyl-2-pyrazol-1-ylethyl)-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea.
What is the SMILES notation for 1-(1-phenyl-2-pyrazol-1-ylethyl)-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea?
The canonical SMILES for 1-(1-phenyl-2-pyrazol-1-ylethyl)-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea is O=C(NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)NC(Cn1cccn1)c1ccccc1.
What is the InChIKey of 1-(1-phenyl-2-pyrazol-1-ylethyl)-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea?
The InChIKey is TZAVEMGJPFYKKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N6O/c30-29(31,32)24-7-9-26(10-8-24)37-18-11-22(20-37)19-36-16-12-25(13-17-36)34-28(39)35-27(21-38-15-4-14-33-38)23-5-2-1-3-6-23/h1-11,14-15,18,20,25,27H,12-13,16-17,19,21H2,(H2,34,35,39).
What are the key properties of 1-(1-phenyl-2-pyrazol-1-ylethyl)-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea?
1-(1-phenyl-2-pyrazol-1-ylethyl)-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea has a molecular weight of 536.60 g/mol, XLogP of 5.40, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-phenyl-2-pyrazol-1-ylethyl)-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea is sourced from PubChem (CID 45273801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).