[(2R,3S)-3-[4-[2-(2-hydroxyethoxy)phenyl]piperazine-1-carbonyl]-3-(4-iodothiophen-2-yl)oxy-2-propylpiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone

C32H36F3IN4O5S — CID 127050474

IUPAC[(2R,3S)-3-[4-[2-(2-hydroxyethoxy)phenyl]piperazine-1-carbonyl]-3-(4-iodothiophen-2-yl)oxy-2-propylpiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone
SMILESCCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1cc(I)cs1)C(=O)N1CCN(c2ccccc2OCCO)CC1
InChIInChI=1S/C32H36F3IN4O5S/c1-2-6-27-31(45-28-19-22(36)21-46-28,10-5-12-40(27)29(42)23-20-37-11-9-24(23)32(33,34)35)30(43)39-15-13-38(14-16-39)25-7-3-4-8-26(25)44-18-17-41/h3-4,7-9,11,19-21,27,41H,2,5-6,10,12-18H2,1H3/t27-,31+/m1/s1
InChIKeyWAJUROLHSIQPNP-JOMNFKBKSA-N
MW772.63 g/mol
LogP5.71
Rot. Bonds10

About [(2R,3S)-3-[4-[2-(2-hydroxyethoxy)phenyl]piperazine-1-carbonyl]-3-(4-iodothiophen-2-yl)oxy-2-propylpiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone

[(2R,3S)-3-[4-[2-(2-hydroxyethoxy)phenyl]piperazine-1-carbonyl]-3-(4-iodothiophen-2-yl)oxy-2-propylpiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone (PubChem CID 127050474) has the molecular formula C32H36F3IN4O5S and a molecular weight of 772.63 g/mol. Its IUPAC name is [(2R,3S)-3-[4-[2-(2-hydroxyethoxy)phenyl]piperazine-1-carbonyl]-3-(4-iodothiophen-2-yl)oxy-2-propylpiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone.

Molecular Properties

Compound Name[(2R,3S)-3-[4-[2-(2-hydroxyethoxy)phenyl]piperazine-1-carbonyl]-3-(4-iodothiophen-2-yl)oxy-2-propylpiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone
PubChem CID127050474
Molecular FormulaC32H36F3IN4O5S
Molecular Weight772.63 g/mol
Exact Mass772.14
IUPAC Name[(2R,3S)-3-[4-[2-(2-hydroxyethoxy)phenyl]piperazine-1-carbonyl]-3-(4-iodothiophen-2-yl)oxy-2-propylpiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone
SMILESCCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1cc(I)cs1)C(=O)N1CCN(c2ccccc2OCCO)CC1
InChIInChI=1S/C32H36F3IN4O5S/c1-2-6-27-31(45-28-19-22(36)21-46-28,10-5-12-40(27)29(42)23-20-37-11-9-24(23)32(33,34)35)30(43)39-15-13-38(14-16-39)25-7-3-4-8-26(25)44-18-17-41/h3-4,7-9,11,19-21,27,41H,2,5-6,10,12-18H2,1H3/t27-,31+/m1/s1
InChIKeyWAJUROLHSIQPNP-JOMNFKBKSA-N
XLogP5.71
TPSA95.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.63
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-[4-[2-(2-hydroxyethoxy)phenyl]piperazine-1-carbonyl]-3-(4-iodothiophen-2-yl)oxy-2-propylpiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?
The IUPAC name of [(2R,3S)-3-[4-[2-(2-hydroxyethoxy)phenyl]piperazine-1-carbonyl]-3-(4-iodothiophen-2-yl)oxy-2-propylpiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone (CID 127050474) is [(2R,3S)-3-[4-[2-(2-hydroxyethoxy)phenyl]piperazine-1-carbonyl]-3-(4-iodothiophen-2-yl)oxy-2-propylpiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone.
What is the SMILES notation for [(2R,3S)-3-[4-[2-(2-hydroxyethoxy)phenyl]piperazine-1-carbonyl]-3-(4-iodothiophen-2-yl)oxy-2-propylpiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?
The canonical SMILES for [(2R,3S)-3-[4-[2-(2-hydroxyethoxy)phenyl]piperazine-1-carbonyl]-3-(4-iodothiophen-2-yl)oxy-2-propylpiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone is CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1cc(I)cs1)C(=O)N1CCN(c2ccccc2OCCO)CC1.
What is the InChIKey of [(2R,3S)-3-[4-[2-(2-hydroxyethoxy)phenyl]piperazine-1-carbonyl]-3-(4-iodothiophen-2-yl)oxy-2-propylpiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?
The InChIKey is WAJUROLHSIQPNP-JOMNFKBKSA-N. The full InChI is InChI=1S/C32H36F3IN4O5S/c1-2-6-27-31(45-28-19-22(36)21-46-28,10-5-12-40(27)29(42)23-20-37-11-9-24(23)32(33,34)35)30(43)39-15-13-38(14-16-39)25-7-3-4-8-26(25)44-18-17-41/h3-4,7-9,11,19-21,27,41H,2,5-6,10,12-18H2,1H3/t27-,31+/m1/s1.
What are the key properties of [(2R,3S)-3-[4-[2-(2-hydroxyethoxy)phenyl]piperazine-1-carbonyl]-3-(4-iodothiophen-2-yl)oxy-2-propylpiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?
[(2R,3S)-3-[4-[2-(2-hydroxyethoxy)phenyl]piperazine-1-carbonyl]-3-(4-iodothiophen-2-yl)oxy-2-propylpiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone has a molecular weight of 772.63 g/mol, XLogP of 5.71, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-[4-[2-(2-hydroxyethoxy)phenyl]piperazine-1-carbonyl]-3-(4-iodothiophen-2-yl)oxy-2-propylpiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone is sourced from PubChem (CID 127050474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).