1-[(3-methoxyphenyl)methyl]-3-[2-piperidin-4-yloxy-4-(1H-pyrazol-4-yl)phenyl]urea;bis(2,2,2-trifluoroacetic acid)

C27H29F6N5O7 — CID 117077066

IUPAC1-[(3-methoxyphenyl)methyl]-3-[2-piperidin-4-yloxy-4-(1H-pyrazol-4-yl)phenyl]urea;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1cccc(CNC(=O)Nc2ccc(-c3cn[nH]c3)cc2OC2CCNCC2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C23H27N5O3.2C2HF3O2/c1-30-20-4-2-3-16(11-20)13-25-23(29)28-21-6-5-17(18-14-26-27-15-18)12-22(21)31-19-7-9-24-10-8-19;2*3-2(4,5)1(6)7/h2-6,11-12,14-15,19,24H,7-10,13H2,1H3,(H,26,27)(H2,25,28,29);2*(H,6,7)
InChIKeyKXVBWHGDYJJSMA-UHFFFAOYSA-N
MW649.55 g/mol
LogP4.80
Rot. Bonds7

About 1-[(3-methoxyphenyl)methyl]-3-[2-piperidin-4-yloxy-4-(1H-pyrazol-4-yl)phenyl]urea;bis(2,2,2-trifluoroacetic acid)

1-[(3-methoxyphenyl)methyl]-3-[2-piperidin-4-yloxy-4-(1H-pyrazol-4-yl)phenyl]urea;bis(2,2,2-trifluoroacetic acid) (PubChem CID 117077066) has the molecular formula C27H29F6N5O7 and a molecular weight of 649.55 g/mol. Its IUPAC name is 1-[(3-methoxyphenyl)methyl]-3-[2-piperidin-4-yloxy-4-(1H-pyrazol-4-yl)phenyl]urea;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-[(3-methoxyphenyl)methyl]-3-[2-piperidin-4-yloxy-4-(1H-pyrazol-4-yl)phenyl]urea;bis(2,2,2-trifluoroacetic acid)
PubChem CID117077066
Molecular FormulaC27H29F6N5O7
Molecular Weight649.55 g/mol
Exact Mass649.20
IUPAC Name1-[(3-methoxyphenyl)methyl]-3-[2-piperidin-4-yloxy-4-(1H-pyrazol-4-yl)phenyl]urea;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1cccc(CNC(=O)Nc2ccc(-c3cn[nH]c3)cc2OC2CCNCC2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C23H27N5O3.2C2HF3O2/c1-30-20-4-2-3-16(11-20)13-25-23(29)28-21-6-5-17(18-14-26-27-15-18)12-22(21)31-19-7-9-24-10-8-19;2*3-2(4,5)1(6)7/h2-6,11-12,14-15,19,24H,7-10,13H2,1H3,(H,26,27)(H2,25,28,29);2*(H,6,7)
InChIKeyKXVBWHGDYJJSMA-UHFFFAOYSA-N
XLogP4.80
TPSA174.90 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.55
LogP ≤ 54.80
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxyphenyl)methyl]-3-[2-piperidin-4-yloxy-4-(1H-pyrazol-4-yl)phenyl]urea;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-[(3-methoxyphenyl)methyl]-3-[2-piperidin-4-yloxy-4-(1H-pyrazol-4-yl)phenyl]urea;bis(2,2,2-trifluoroacetic acid) (CID 117077066) is 1-[(3-methoxyphenyl)methyl]-3-[2-piperidin-4-yloxy-4-(1H-pyrazol-4-yl)phenyl]urea;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-[(3-methoxyphenyl)methyl]-3-[2-piperidin-4-yloxy-4-(1H-pyrazol-4-yl)phenyl]urea;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-[(3-methoxyphenyl)methyl]-3-[2-piperidin-4-yloxy-4-(1H-pyrazol-4-yl)phenyl]urea;bis(2,2,2-trifluoroacetic acid) is COc1cccc(CNC(=O)Nc2ccc(-c3cn[nH]c3)cc2OC2CCNCC2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(3-methoxyphenyl)methyl]-3-[2-piperidin-4-yloxy-4-(1H-pyrazol-4-yl)phenyl]urea;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is KXVBWHGDYJJSMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3.2C2HF3O2/c1-30-20-4-2-3-16(11-20)13-25-23(29)28-21-6-5-17(18-14-26-27-15-18)12-22(21)31-19-7-9-24-10-8-19;2*3-2(4,5)1(6)7/h2-6,11-12,14-15,19,24H,7-10,13H2,1H3,(H,26,27)(H2,25,28,29);2*(H,6,7).
What are the key properties of 1-[(3-methoxyphenyl)methyl]-3-[2-piperidin-4-yloxy-4-(1H-pyrazol-4-yl)phenyl]urea;bis(2,2,2-trifluoroacetic acid)?
1-[(3-methoxyphenyl)methyl]-3-[2-piperidin-4-yloxy-4-(1H-pyrazol-4-yl)phenyl]urea;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 649.55 g/mol, XLogP of 4.80, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methoxyphenyl)methyl]-3-[2-piperidin-4-yloxy-4-(1H-pyrazol-4-yl)phenyl]urea;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 117077066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).