1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-bis(4-fluorophenyl)pentyl]-3-[1-(2-pyridin-3-ylacetyl)piperidin-4-yl]urea

C41H46ClF2N5O3 — CID 139792716

IUPAC1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-bis(4-fluorophenyl)pentyl]-3-[1-(2-pyridin-3-ylacetyl)piperidin-4-yl]urea
SMILESO=C(NCC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccc(F)cc1)c1ccc(F)cc1)NC1CCN(C(=O)Cc2cccnc2)CC1
InChIInChI=1S/C41H46ClF2N5O3/c42-34-10-4-33(5-11-34)41(52)19-25-48(26-20-41)22-2-18-40(31-6-12-35(43)13-7-31,32-8-14-36(44)15-9-32)29-46-39(51)47-37-16-23-49(24-17-37)38(50)27-30-3-1-21-45-28-30/h1,3-15,21,28,37,52H,2,16-20,22-27,29H2,(H2,46,47,51)
InChIKeyJSPUVORVROEVQN-UHFFFAOYSA-N
MW730.30 g/mol
LogP6.60
Rot. Bonds12

About 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-bis(4-fluorophenyl)pentyl]-3-[1-(2-pyridin-3-ylacetyl)piperidin-4-yl]urea

1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-bis(4-fluorophenyl)pentyl]-3-[1-(2-pyridin-3-ylacetyl)piperidin-4-yl]urea (PubChem CID 139792716) has the molecular formula C41H46ClF2N5O3 and a molecular weight of 730.30 g/mol. Its IUPAC name is 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-bis(4-fluorophenyl)pentyl]-3-[1-(2-pyridin-3-ylacetyl)piperidin-4-yl]urea.

Molecular Properties

Compound Name1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-bis(4-fluorophenyl)pentyl]-3-[1-(2-pyridin-3-ylacetyl)piperidin-4-yl]urea
PubChem CID139792716
Molecular FormulaC41H46ClF2N5O3
Molecular Weight730.30 g/mol
Exact Mass729.33
IUPAC Name1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-bis(4-fluorophenyl)pentyl]-3-[1-(2-pyridin-3-ylacetyl)piperidin-4-yl]urea
SMILESO=C(NCC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccc(F)cc1)c1ccc(F)cc1)NC1CCN(C(=O)Cc2cccnc2)CC1
InChIInChI=1S/C41H46ClF2N5O3/c42-34-10-4-33(5-11-34)41(52)19-25-48(26-20-41)22-2-18-40(31-6-12-35(43)13-7-31,32-8-14-36(44)15-9-32)29-46-39(51)47-37-16-23-49(24-17-37)38(50)27-30-3-1-21-45-28-30/h1,3-15,21,28,37,52H,2,16-20,22-27,29H2,(H2,46,47,51)
InChIKeyJSPUVORVROEVQN-UHFFFAOYSA-N
XLogP6.60
TPSA97.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.30
LogP ≤ 56.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-bis(4-fluorophenyl)pentyl]-3-[1-(2-pyridin-3-ylacetyl)piperidin-4-yl]urea?
The IUPAC name of 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-bis(4-fluorophenyl)pentyl]-3-[1-(2-pyridin-3-ylacetyl)piperidin-4-yl]urea (CID 139792716) is 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-bis(4-fluorophenyl)pentyl]-3-[1-(2-pyridin-3-ylacetyl)piperidin-4-yl]urea.
What is the SMILES notation for 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-bis(4-fluorophenyl)pentyl]-3-[1-(2-pyridin-3-ylacetyl)piperidin-4-yl]urea?
The canonical SMILES for 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-bis(4-fluorophenyl)pentyl]-3-[1-(2-pyridin-3-ylacetyl)piperidin-4-yl]urea is O=C(NCC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccc(F)cc1)c1ccc(F)cc1)NC1CCN(C(=O)Cc2cccnc2)CC1.
What is the InChIKey of 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-bis(4-fluorophenyl)pentyl]-3-[1-(2-pyridin-3-ylacetyl)piperidin-4-yl]urea?
The InChIKey is JSPUVORVROEVQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46ClF2N5O3/c42-34-10-4-33(5-11-34)41(52)19-25-48(26-20-41)22-2-18-40(31-6-12-35(43)13-7-31,32-8-14-36(44)15-9-32)29-46-39(51)47-37-16-23-49(24-17-37)38(50)27-30-3-1-21-45-28-30/h1,3-15,21,28,37,52H,2,16-20,22-27,29H2,(H2,46,47,51).
What are the key properties of 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-bis(4-fluorophenyl)pentyl]-3-[1-(2-pyridin-3-ylacetyl)piperidin-4-yl]urea?
1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-bis(4-fluorophenyl)pentyl]-3-[1-(2-pyridin-3-ylacetyl)piperidin-4-yl]urea has a molecular weight of 730.30 g/mol, XLogP of 6.60, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-bis(4-fluorophenyl)pentyl]-3-[1-(2-pyridin-3-ylacetyl)piperidin-4-yl]urea is sourced from PubChem (CID 139792716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).