1-[1-[3-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]propanoyl]piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea

C29H31ClF3N5O3 — CID 155146570

IUPAC1-[1-[3-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]propanoyl]piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)NC1CCN(C(=O)CCNc2c3c(nc4cc(Cl)ccc24)CCCC3)CC1
InChIInChI=1S/C29H31ClF3N5O3/c30-18-5-10-23-25(17-18)37-24-4-2-1-3-22(24)27(23)34-14-11-26(39)38-15-12-20(13-16-38)36-28(40)35-19-6-8-21(9-7-19)41-29(31,32)33/h5-10,17,20H,1-4,11-16H2,(H,34,37)(H2,35,36,40)
InChIKeyWTPMKFXZAUAECV-UHFFFAOYSA-N
MW590.05 g/mol
LogP6.28
Rot. Bonds7

About 1-[1-[3-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]propanoyl]piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea

1-[1-[3-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]propanoyl]piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 155146570) has the molecular formula C29H31ClF3N5O3 and a molecular weight of 590.05 g/mol. Its IUPAC name is 1-[1-[3-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]propanoyl]piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[1-[3-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]propanoyl]piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID155146570
Molecular FormulaC29H31ClF3N5O3
Molecular Weight590.05 g/mol
Exact Mass589.21
IUPAC Name1-[1-[3-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]propanoyl]piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)NC1CCN(C(=O)CCNc2c3c(nc4cc(Cl)ccc24)CCCC3)CC1
InChIInChI=1S/C29H31ClF3N5O3/c30-18-5-10-23-25(17-18)37-24-4-2-1-3-22(24)27(23)34-14-11-26(39)38-15-12-20(13-16-38)36-28(40)35-19-6-8-21(9-7-19)41-29(31,32)33/h5-10,17,20H,1-4,11-16H2,(H,34,37)(H2,35,36,40)
InChIKeyWTPMKFXZAUAECV-UHFFFAOYSA-N
XLogP6.28
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.05
LogP ≤ 56.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]propanoyl]piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[1-[3-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]propanoyl]piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 155146570) is 1-[1-[3-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]propanoyl]piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[1-[3-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]propanoyl]piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[1-[3-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]propanoyl]piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea is O=C(Nc1ccc(OC(F)(F)F)cc1)NC1CCN(C(=O)CCNc2c3c(nc4cc(Cl)ccc24)CCCC3)CC1.
What is the InChIKey of 1-[1-[3-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]propanoyl]piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is WTPMKFXZAUAECV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClF3N5O3/c30-18-5-10-23-25(17-18)37-24-4-2-1-3-22(24)27(23)34-14-11-26(39)38-15-12-20(13-16-38)36-28(40)35-19-6-8-21(9-7-19)41-29(31,32)33/h5-10,17,20H,1-4,11-16H2,(H,34,37)(H2,35,36,40).
What are the key properties of 1-[1-[3-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]propanoyl]piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea?
1-[1-[3-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]propanoyl]piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 590.05 g/mol, XLogP of 6.28, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]propanoyl]piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 155146570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).