N-[1-[2-[4-[2-(cyclopropylmethoxy)-4-ethoxyphenyl]piperidin-1-yl]ethyl]piperidin-4-yl]-4-[4-(trifluoromethyl)phenyl]benzamide

C38H46F3N3O3 — CID 44532924

IUPACN-[1-[2-[4-[2-(cyclopropylmethoxy)-4-ethoxyphenyl]piperidin-1-yl]ethyl]piperidin-4-yl]-4-[4-(trifluoromethyl)phenyl]benzamide
SMILESCCOc1ccc(C2CCN(CCN3CCC(NC(=O)c4ccc(-c5ccc(C(F)(F)F)cc5)cc4)CC3)CC2)c(OCC2CC2)c1
InChIInChI=1S/C38H46F3N3O3/c1-2-46-34-13-14-35(36(25-34)47-26-27-3-4-27)30-15-19-43(20-16-30)23-24-44-21-17-33(18-22-44)42-37(45)31-7-5-28(6-8-31)29-9-11-32(12-10-29)38(39,40)41/h5-14,25,27,30,33H,2-4,15-24,26H2,1H3,(H,42,45)
InChIKeyKFNCBVSVZGMARL-UHFFFAOYSA-N
MW649.80 g/mol
LogP7.63
Rot. Bonds12

About N-[1-[2-[4-[2-(cyclopropylmethoxy)-4-ethoxyphenyl]piperidin-1-yl]ethyl]piperidin-4-yl]-4-[4-(trifluoromethyl)phenyl]benzamide

N-[1-[2-[4-[2-(cyclopropylmethoxy)-4-ethoxyphenyl]piperidin-1-yl]ethyl]piperidin-4-yl]-4-[4-(trifluoromethyl)phenyl]benzamide (PubChem CID 44532924) has the molecular formula C38H46F3N3O3 and a molecular weight of 649.80 g/mol. Its IUPAC name is N-[1-[2-[4-[2-(cyclopropylmethoxy)-4-ethoxyphenyl]piperidin-1-yl]ethyl]piperidin-4-yl]-4-[4-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound NameN-[1-[2-[4-[2-(cyclopropylmethoxy)-4-ethoxyphenyl]piperidin-1-yl]ethyl]piperidin-4-yl]-4-[4-(trifluoromethyl)phenyl]benzamide
PubChem CID44532924
Molecular FormulaC38H46F3N3O3
Molecular Weight649.80 g/mol
Exact Mass649.35
IUPAC NameN-[1-[2-[4-[2-(cyclopropylmethoxy)-4-ethoxyphenyl]piperidin-1-yl]ethyl]piperidin-4-yl]-4-[4-(trifluoromethyl)phenyl]benzamide
SMILESCCOc1ccc(C2CCN(CCN3CCC(NC(=O)c4ccc(-c5ccc(C(F)(F)F)cc5)cc4)CC3)CC2)c(OCC2CC2)c1
InChIInChI=1S/C38H46F3N3O3/c1-2-46-34-13-14-35(36(25-34)47-26-27-3-4-27)30-15-19-43(20-16-30)23-24-44-21-17-33(18-22-44)42-37(45)31-7-5-28(6-8-31)29-9-11-32(12-10-29)38(39,40)41/h5-14,25,27,30,33H,2-4,15-24,26H2,1H3,(H,42,45)
InChIKeyKFNCBVSVZGMARL-UHFFFAOYSA-N
XLogP7.63
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.80
LogP ≤ 57.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[4-[2-(cyclopropylmethoxy)-4-ethoxyphenyl]piperidin-1-yl]ethyl]piperidin-4-yl]-4-[4-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of N-[1-[2-[4-[2-(cyclopropylmethoxy)-4-ethoxyphenyl]piperidin-1-yl]ethyl]piperidin-4-yl]-4-[4-(trifluoromethyl)phenyl]benzamide (CID 44532924) is N-[1-[2-[4-[2-(cyclopropylmethoxy)-4-ethoxyphenyl]piperidin-1-yl]ethyl]piperidin-4-yl]-4-[4-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for N-[1-[2-[4-[2-(cyclopropylmethoxy)-4-ethoxyphenyl]piperidin-1-yl]ethyl]piperidin-4-yl]-4-[4-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for N-[1-[2-[4-[2-(cyclopropylmethoxy)-4-ethoxyphenyl]piperidin-1-yl]ethyl]piperidin-4-yl]-4-[4-(trifluoromethyl)phenyl]benzamide is CCOc1ccc(C2CCN(CCN3CCC(NC(=O)c4ccc(-c5ccc(C(F)(F)F)cc5)cc4)CC3)CC2)c(OCC2CC2)c1.
What is the InChIKey of N-[1-[2-[4-[2-(cyclopropylmethoxy)-4-ethoxyphenyl]piperidin-1-yl]ethyl]piperidin-4-yl]-4-[4-(trifluoromethyl)phenyl]benzamide?
The InChIKey is KFNCBVSVZGMARL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46F3N3O3/c1-2-46-34-13-14-35(36(25-34)47-26-27-3-4-27)30-15-19-43(20-16-30)23-24-44-21-17-33(18-22-44)42-37(45)31-7-5-28(6-8-31)29-9-11-32(12-10-29)38(39,40)41/h5-14,25,27,30,33H,2-4,15-24,26H2,1H3,(H,42,45).
What are the key properties of N-[1-[2-[4-[2-(cyclopropylmethoxy)-4-ethoxyphenyl]piperidin-1-yl]ethyl]piperidin-4-yl]-4-[4-(trifluoromethyl)phenyl]benzamide?
N-[1-[2-[4-[2-(cyclopropylmethoxy)-4-ethoxyphenyl]piperidin-1-yl]ethyl]piperidin-4-yl]-4-[4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 649.80 g/mol, XLogP of 7.63, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[4-[2-(cyclopropylmethoxy)-4-ethoxyphenyl]piperidin-1-yl]ethyl]piperidin-4-yl]-4-[4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 44532924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).