1-(4-chlorophenyl)-3-[(3S,4S)-1-(cyclopropanecarbonyl)-4-(2,6-difluoro-4-methoxyphenyl)piperidin-3-yl]urea

C23H24ClF2N3O3 — CID 134347517

IUPAC1-(4-chlorophenyl)-3-[(3S,4S)-1-(cyclopropanecarbonyl)-4-(2,6-difluoro-4-methoxyphenyl)piperidin-3-yl]urea
SMILESCOc1cc(F)c([C@@H]2CCN(C(=O)C3CC3)C[C@H]2NC(=O)Nc2ccc(Cl)cc2)c(F)c1
InChIInChI=1S/C23H24ClF2N3O3/c1-32-16-10-18(25)21(19(26)11-16)17-8-9-29(22(30)13-2-3-13)12-20(17)28-23(31)27-15-6-4-14(24)5-7-15/h4-7,10-11,13,17,20H,2-3,8-9,12H2,1H3,(H2,27,28,31)/t17-,20-/m1/s1
InChIKeyLNVQXIRILYGPAL-YLJYHZDGSA-N
MW463.91 g/mol
LogP4.54
Rot. Bonds5

About 1-(4-chlorophenyl)-3-[(3S,4S)-1-(cyclopropanecarbonyl)-4-(2,6-difluoro-4-methoxyphenyl)piperidin-3-yl]urea

1-(4-chlorophenyl)-3-[(3S,4S)-1-(cyclopropanecarbonyl)-4-(2,6-difluoro-4-methoxyphenyl)piperidin-3-yl]urea (PubChem CID 134347517) has the molecular formula C23H24ClF2N3O3 and a molecular weight of 463.91 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[(3S,4S)-1-(cyclopropanecarbonyl)-4-(2,6-difluoro-4-methoxyphenyl)piperidin-3-yl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[(3S,4S)-1-(cyclopropanecarbonyl)-4-(2,6-difluoro-4-methoxyphenyl)piperidin-3-yl]urea
PubChem CID134347517
Molecular FormulaC23H24ClF2N3O3
Molecular Weight463.91 g/mol
Exact Mass463.15
IUPAC Name1-(4-chlorophenyl)-3-[(3S,4S)-1-(cyclopropanecarbonyl)-4-(2,6-difluoro-4-methoxyphenyl)piperidin-3-yl]urea
SMILESCOc1cc(F)c([C@@H]2CCN(C(=O)C3CC3)C[C@H]2NC(=O)Nc2ccc(Cl)cc2)c(F)c1
InChIInChI=1S/C23H24ClF2N3O3/c1-32-16-10-18(25)21(19(26)11-16)17-8-9-29(22(30)13-2-3-13)12-20(17)28-23(31)27-15-6-4-14(24)5-7-15/h4-7,10-11,13,17,20H,2-3,8-9,12H2,1H3,(H2,27,28,31)/t17-,20-/m1/s1
InChIKeyLNVQXIRILYGPAL-YLJYHZDGSA-N
XLogP4.54
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.91
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[(3S,4S)-1-(cyclopropanecarbonyl)-4-(2,6-difluoro-4-methoxyphenyl)piperidin-3-yl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[(3S,4S)-1-(cyclopropanecarbonyl)-4-(2,6-difluoro-4-methoxyphenyl)piperidin-3-yl]urea (CID 134347517) is 1-(4-chlorophenyl)-3-[(3S,4S)-1-(cyclopropanecarbonyl)-4-(2,6-difluoro-4-methoxyphenyl)piperidin-3-yl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[(3S,4S)-1-(cyclopropanecarbonyl)-4-(2,6-difluoro-4-methoxyphenyl)piperidin-3-yl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[(3S,4S)-1-(cyclopropanecarbonyl)-4-(2,6-difluoro-4-methoxyphenyl)piperidin-3-yl]urea is COc1cc(F)c([C@@H]2CCN(C(=O)C3CC3)C[C@H]2NC(=O)Nc2ccc(Cl)cc2)c(F)c1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[(3S,4S)-1-(cyclopropanecarbonyl)-4-(2,6-difluoro-4-methoxyphenyl)piperidin-3-yl]urea?
The InChIKey is LNVQXIRILYGPAL-YLJYHZDGSA-N. The full InChI is InChI=1S/C23H24ClF2N3O3/c1-32-16-10-18(25)21(19(26)11-16)17-8-9-29(22(30)13-2-3-13)12-20(17)28-23(31)27-15-6-4-14(24)5-7-15/h4-7,10-11,13,17,20H,2-3,8-9,12H2,1H3,(H2,27,28,31)/t17-,20-/m1/s1.
What are the key properties of 1-(4-chlorophenyl)-3-[(3S,4S)-1-(cyclopropanecarbonyl)-4-(2,6-difluoro-4-methoxyphenyl)piperidin-3-yl]urea?
1-(4-chlorophenyl)-3-[(3S,4S)-1-(cyclopropanecarbonyl)-4-(2,6-difluoro-4-methoxyphenyl)piperidin-3-yl]urea has a molecular weight of 463.91 g/mol, XLogP of 4.54, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[(3S,4S)-1-(cyclopropanecarbonyl)-4-(2,6-difluoro-4-methoxyphenyl)piperidin-3-yl]urea is sourced from PubChem (CID 134347517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).