1-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carboxylic acid

C42H36F3N5O4 — CID 66588121

IUPAC1-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carboxylic acid
SMILESO=C(NCc1cccc(C(F)(F)F)c1)c1ccnc(-c2cc(N3CCCCC3)ccc2NC(=O)c2cccc(Cn3ccc4c(C(=O)O)cccc43)c2)c1
InChIInChI=1S/C42H36F3N5O4/c43-42(44,45)31-10-5-7-27(22-31)25-47-39(51)30-15-17-46-37(23-30)35-24-32(49-18-2-1-3-19-49)13-14-36(35)48-40(52)29-9-4-8-28(21-29)26-50-20-16-33-34(41(53)54)11-6-12-38(33)50/h4-17,20-24H,1-3,18-19,25-26H2,(H,47,51)(H,48,52)(H,53,54)
InChIKeyOUKXGMGQHKKEJF-UHFFFAOYSA-N
MW731.78 g/mol
LogP8.64
Rot. Bonds10

About 1-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carboxylic acid

1-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carboxylic acid (PubChem CID 66588121) has the molecular formula C42H36F3N5O4 and a molecular weight of 731.78 g/mol. Its IUPAC name is 1-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carboxylic acid.

Molecular Properties

Compound Name1-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carboxylic acid
PubChem CID66588121
Molecular FormulaC42H36F3N5O4
Molecular Weight731.78 g/mol
Exact Mass731.27
IUPAC Name1-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carboxylic acid
SMILESO=C(NCc1cccc(C(F)(F)F)c1)c1ccnc(-c2cc(N3CCCCC3)ccc2NC(=O)c2cccc(Cn3ccc4c(C(=O)O)cccc43)c2)c1
InChIInChI=1S/C42H36F3N5O4/c43-42(44,45)31-10-5-7-27(22-31)25-47-39(51)30-15-17-46-37(23-30)35-24-32(49-18-2-1-3-19-49)13-14-36(35)48-40(52)29-9-4-8-28(21-29)26-50-20-16-33-34(41(53)54)11-6-12-38(33)50/h4-17,20-24H,1-3,18-19,25-26H2,(H,47,51)(H,48,52)(H,53,54)
InChIKeyOUKXGMGQHKKEJF-UHFFFAOYSA-N
XLogP8.64
TPSA116.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.78
LogP ≤ 58.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carboxylic acid?
The IUPAC name of 1-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carboxylic acid (CID 66588121) is 1-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carboxylic acid.
What is the SMILES notation for 1-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carboxylic acid?
The canonical SMILES for 1-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carboxylic acid is O=C(NCc1cccc(C(F)(F)F)c1)c1ccnc(-c2cc(N3CCCCC3)ccc2NC(=O)c2cccc(Cn3ccc4c(C(=O)O)cccc43)c2)c1.
What is the InChIKey of 1-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carboxylic acid?
The InChIKey is OUKXGMGQHKKEJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H36F3N5O4/c43-42(44,45)31-10-5-7-27(22-31)25-47-39(51)30-15-17-46-37(23-30)35-24-32(49-18-2-1-3-19-49)13-14-36(35)48-40(52)29-9-4-8-28(21-29)26-50-20-16-33-34(41(53)54)11-6-12-38(33)50/h4-17,20-24H,1-3,18-19,25-26H2,(H,47,51)(H,48,52)(H,53,54).
What are the key properties of 1-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carboxylic acid?
1-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carboxylic acid has a molecular weight of 731.78 g/mol, XLogP of 8.64, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carboxylic acid is sourced from PubChem (CID 66588121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).